/DETA/DETA_Cs_8 DETA_Cs_8

GENERAL INFO

Title:	/DETA/DETA_Cs_8 DETA_Cs_8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/322361
Program:	Gaussian 03 AM64L-G03RevD.02
Author:	Pye, Cory
Formula:	C4H13N3
Calculation type:	Geometry optimization Minimum
Method(s):	RHF RMP2-FC
Temperature	298.150 298.150 298.150 298.150 298.150 298.150 K
Pressure	1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

0 1

Full point group


Full point group		NOp

JOB |

Energies

Energy	Value	Units
SCF Done:	-318.387410116	Eh

Energy	Value	Units
H3ACC	107.9010772	Eh
H3BCC	109.34005791	Eh
N2CC	111.73123336	Eh
H3ACCN	179.52888932	Eh
H3BCCN	63.25228157	Eh
N2CCN	-56.13574707	Eh
H2NANCC	190.7465014	Eh
H2NBNCC	-57.0732731	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.3624	-2.5181	0.0000	2.8630

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-40.8530	-45.4685	-29.3278	-3.3363	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-318.387410116	Eh
Zero-point correction	0.217729	Eh
Thermal correction to Energy	0.226645	Eh
Thermal correction to Enthalpy	0.227589	Eh
Thermal correction to Gibbs Free Energy	0.182566	Eh
Sum of electronic and zero-point Energies	-318.169681	Eh
Sum of electronic and thermal Energies	-318.160765	Eh
Sum of electronic and thermal Enthalpies	-318.159821	Eh
Sum of electronic and thermal Free Energies	-318.204844	Eh

Energy	Value	Units
H3ACC	107.9010772	Eh
H3BCC	109.34005791	Eh
N2CC	111.73123336	Eh
H3ACCN	179.52888932	Eh
H3BCCN	63.25228157	Eh
N2CCN	-56.13574707	Eh
H2NANCC	190.7465014	Eh
H2NBNCC	-57.0732731	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.3624	-2.5181	0.0000	2.8630

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-40.8530	-45.4685	-29.3278	-3.3363	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-320.564845639	Eh

Energy	Value	Units
H3ACC	109.94169504	Eh
H3BCC	107.76106214	Eh
N2CC	109.11786803	Eh
H3ACCN	173.20769123	Eh
H3BCCN	55.10042298	Eh
N2CCN	-61.77757653	Eh
H2NANCC	159.64277232	Eh
H2NBNCC	-70.88342284	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.1295	-0.3725	0.0000	1.1894

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-44.0754	-44.0098	-33.3449	0.0992	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-320.564845639	Eh
Zero-point correction	0.197808	Eh
Thermal correction to Energy	0.206491	Eh
Thermal correction to Enthalpy	0.207435	Eh
Thermal correction to Gibbs Free Energy	0.164411	Eh
Sum of electronic and zero-point Energies	-320.367037	Eh
Sum of electronic and thermal Energies	-320.358355	Eh
Sum of electronic and thermal Enthalpies	-320.357411	Eh
Sum of electronic and thermal Free Energies	-320.400434	Eh

Energy	Value	Units
H3ACC	109.94169504	Eh
H3BCC	107.76106214	Eh
N2CC	109.11786803	Eh
H3ACCN	173.20769123	Eh
H3BCCN	55.10042298	Eh
N2CCN	-61.77757653	Eh
H2NANCC	159.64277232	Eh
H2NBNCC	-70.88342284	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.1295	-0.3725	0.0000	1.1894

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-44.0754	-44.0098	-33.3449	0.0992	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.354892210	Eh

Energy	Value	Units
H3ACC	109.11801573	Eh
H3BCC	108.49392574	Eh
N2CC	110.42264096	Eh
H3ACCN	170.57488025	Eh
H3BCCN	53.69992274	Eh
N2CCN	-64.53248115	Eh
H2NANCC	168.28088595	Eh
H2NBNCC	-72.83820998	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.8998	-0.9834	0.0000	1.3330

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-44.7218	-45.8342	-31.8740	-0.6915	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.354892210	Eh
Zero-point correction	0.200028	Eh
Thermal correction to Energy	0.208581	Eh
Thermal correction to Enthalpy	0.209526	Eh
Thermal correction to Gibbs Free Energy	0.166612	Eh
Sum of electronic and zero-point Energies	-322.154864	Eh
Sum of electronic and thermal Energies	-322.146311	Eh
Sum of electronic and thermal Enthalpies	-322.145367	Eh
Sum of electronic and thermal Free Energies	-322.188280	Eh

Energy	Value	Units
H3ACC	109.11801573	Eh
H3BCC	108.49392574	Eh
N2CC	110.42264096	Eh
H3ACCN	170.57488025	Eh
H3BCCN	53.69992274	Eh
N2CCN	-64.53248115	Eh
H2NANCC	168.28088595	Eh
H2NBNCC	-72.83820998	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.8998	-0.9834	0.0000	1.3330

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-44.7218	-45.8342	-31.8740	-0.6915	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.366130789	Eh

Energy	Value	Units
H3ACC	108.99761597	Eh
H3BCC	108.66533228	Eh
N2CC	110.5773156	Eh
H3ACCN	170.69624583	Eh
H3BCCN	53.65544639	Eh
N2CCN	-64.72317113	Eh
H2NANCC	167.44771747	Eh
H2NBNCC	-72.68317589	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.7671	-1.1405	0.0000	1.3745

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-45.5307	-46.6687	-33.0530	-0.7782	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
Zero-point correction	0.199602	Eh
Thermal correction to Energy	0.208231	Eh
Thermal correction to Enthalpy	0.209175	Eh
Thermal correction to Gibbs Free Energy	0.166067	Eh
Sum of electronic and zero-point Energies	-322.166529	Eh
Sum of electronic and thermal Energies	-322.157900	Eh
Sum of electronic and thermal Enthalpies	-322.156955	Eh
Sum of electronic and thermal Free Energies	-322.200064	Eh

Energy	Value	Units
H3ACC	108.99761597	Eh
H3BCC	108.66533228	Eh
N2CC	110.5773156	Eh
H3ACCN	170.69624583	Eh
H3BCCN	53.65544639	Eh
N2CCN	-64.72317113	Eh
H2NANCC	167.44771747	Eh
H2NBNCC	-72.68317589	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.7671	-1.1405	0.0000	1.3745

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-45.5307	-46.6687	-33.0530	-0.7782	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.352007022	Eh


alpha-alpha	T2 =	0.4012775167e-01	E2 =	-0.1256824538e+00
alpha-beta	T2 =	0.2411429190e+00	E2 =	-0.7654652782e+00
beta-beta	T2 =	0.4012775167e-01	E2 =	-0.1256824538e+00
	ANorm	0.1149520953e+01
	E2	-0.1016830186e+01
	EUMP2	-0.32336883720727e+03

Energy	Value	Units
H3ACC	109.54020998	Eh
H3BCC	108.23700703	Eh
N2CC	109.23702324	Eh
H3ACCN	171.76005578	Eh
H3BCCN	54.49416047	Eh
N2CCN	-62.7311335	Eh
H2NANCC	169.17747355	Eh
H2NBNCC	-74.42733813	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.1602	-0.9181	0.0000	1.4795

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-44.7860	-45.9929	-32.1982	-0.4213	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.352007022	Eh
Zero-point correction	0.190238	Eh
Thermal correction to Energy	0.198998	Eh
Thermal correction to Enthalpy	0.199942	Eh
Thermal correction to Gibbs Free Energy	0.156674	Eh
Sum of electronic and zero-point Energies	-323.178600	Eh
Sum of electronic and thermal Energies	-323.169840	Eh
Sum of electronic and thermal Enthalpies	-323.168895	Eh
Sum of electronic and thermal Free Energies	-323.212163	Eh


alpha-alpha	T2 =	0.4012775175e-01	E2 =	-0.1256824544e+00
alpha-beta	T2 =	0.2411429196e+00	E2 =	-0.7654652819e+00
beta-beta	T2 =	0.4012775175e-01	E2 =	-0.1256824544e+00
	ANorm	0.1625668123e+01
	E2	-0.1016830191e+01
	EUMP2	-0.32336883721224e+03

Energy	Value	Units
H3ACC	109.54020998	Eh
H3BCC	108.23700703	Eh
N2CC	109.23702324	Eh
H3ACCN	171.76005578	Eh
H3BCCN	54.49416047	Eh
N2CCN	-62.7311335	Eh
H2NANCC	169.17747355	Eh
H2NBNCC	-74.42733813	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.1602	-0.9181	0.0000	1.4795

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-44.7860	-45.9929	-32.1982	-0.4213	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.363233861	Eh


alpha-alpha	T2 =	0.4200744127e-01	E2 =	-0.1283901872e+00
alpha-beta	T2 =	0.2481776485e+00	E2 =	-0.7763682134e+00
beta-beta	T2 =	0.4200744127e-01	E2 =	-0.1283901872e+00
	ANorm	0.1154206451e+01
	E2	-0.1033148588e+01
	EUMP2	-0.32339638244836e+03

Energy	Value	Units
H3ACC	109.38840966	Eh
H3BCC	108.53094931	Eh
N2CC	109.26151754	Eh
H3ACCN	171.69724546	Eh
H3BCCN	54.0318435	Eh
N2CCN	-63.28407169	Eh
H2NANCC	166.40573786	Eh
H2NBNCC	-74.7367779	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.9600	-0.9991	0.0000	1.3856

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-45.5852	-46.4849	-33.6327	-0.4933	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.363233861	Eh
Zero-point correction	0.189195	Eh
Thermal correction to Energy	0.198067	Eh
Thermal correction to Enthalpy	0.199011	Eh
Thermal correction to Gibbs Free Energy	0.155468	Eh
Sum of electronic and zero-point Energies	-323.207187	Eh
Sum of electronic and thermal Energies	-323.198316	Eh
Sum of electronic and thermal Enthalpies	-323.197371	Eh
Sum of electronic and thermal Free Energies	-323.240914	Eh


alpha-alpha	T2 =	0.4200744139e-01	E2 =	-0.1283901874e+00
alpha-beta	T2 =	0.2481776490e+00	E2 =	-0.7763682139e+00
beta-beta	T2 =	0.4200744139e-01	E2 =	-0.1283901874e+00
	ANorm	0.1632294417e+01
	E2	-0.1033148589e+01
	EUMP2	-0.32339638244925e+03

Energy	Value	Units
H3ACC	109.38840966	Eh
H3BCC	108.53094931	Eh
N2CC	109.26151754	Eh
H3ACCN	171.69724546	Eh
H3BCCN	54.0318435	Eh
N2CCN	-63.28407169	Eh
H2NANCC	166.40573786	Eh
H2NBNCC	-74.7367779	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.9600	-0.9991	0.0000	1.3856

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-45.5852	-46.4849	-33.6327	-0.4933	0.0000	0.0000

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