/DETA/DETA_Cs_8 DETA_Cs_8f

GENERAL INFO

Title:	/DETA/DETA_Cs_8 DETA_Cs_8f
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/322360
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 K
Pressure	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:	-322.343794434	Eh

Energy	Value	Units
H3ACC	107.22611451	Eh
H3BCC	109.13905144	Eh
N2CC	112.27447915	Eh
H3ACCN	185.45794584	Eh
H3BCCN	70.48883637	Eh
N2CCN	-49.14221712	Eh
H2NANCC	194.19132409	Eh
H2NBNCC	-45.74470554	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.4242	-1.8064	0.0000	1.8555

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-42.8962	-48.9375	-33.8299	-2.4350	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.343794434	Eh
Zero-point correction	0.198728	Eh
Thermal correction to Energy	0.207909	Eh
Thermal correction to Enthalpy	0.208853	Eh
Thermal correction to Gibbs Free Energy	0.163594	Eh
Sum of electronic and zero-point Energies	-322.145066	Eh
Sum of electronic and thermal Energies	-322.135886	Eh
Sum of electronic and thermal Enthalpies	-322.134942	Eh
Sum of electronic and thermal Free Energies	-322.180201	Eh

Energy	Value	Units
H3ACC	107.22611451	Eh
H3BCC	109.13905144	Eh
N2CC	112.27447915	Eh
H3ACCN	185.45794584	Eh
H3BCCN	70.48883637	Eh
N2CCN	-49.14221712	Eh
H2NANCC	194.19132409	Eh
H2NBNCC	-45.74470554	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.4242	-1.8064	0.0000	1.8555

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-42.8962	-48.9375	-33.8299	-2.4350	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.355392864	Eh

Energy	Value	Units
H3ACC	107.16374624	Eh
H3BCC	109.2315674	Eh
N2CC	112.44321847	Eh
H3ACCN	185.73726509	Eh
H3BCCN	70.56172736	Eh
N2CCN	-49.30782454	Eh
H2NANCC	197.51939289	Eh
H2NBNCC	-41.037801	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.4481	-1.9835	0.0000	2.0335

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-43.4815	-50.3629	-35.3031	-2.4459	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
Zero-point correction	0.198349	Eh
Thermal correction to Energy	0.207624	Eh
Thermal correction to Enthalpy	0.208569	Eh
Thermal correction to Gibbs Free Energy	0.163087	Eh
Sum of electronic and zero-point Energies	-322.157043	Eh
Sum of electronic and thermal Energies	-322.147768	Eh
Sum of electronic and thermal Enthalpies	-322.146824	Eh
Sum of electronic and thermal Free Energies	-322.192306	Eh

Energy	Value	Units
H3ACC	107.16374624	Eh
H3BCC	109.2315674	Eh
N2CC	112.44321847	Eh
H3ACCN	185.73726509	Eh
H3BCCN	70.56172736	Eh
N2CCN	-49.30782454	Eh
H2NANCC	197.51939289	Eh
H2NBNCC	-41.037801	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.4481	-1.9835	0.0000	2.0335

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-43.4815	-50.3629	-35.3031	-2.4459	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.340897633	Eh


alpha-alpha	T2 =	0.4006471862e-01	E2 =	-0.1254815551e+00
alpha-beta	T2 =	0.2410135366e+00	E2 =	-0.7650015393e+00
beta-beta	T2 =	0.4006471862e-01	E2 =	-0.1254815551e+00
	ANorm	0.1149409837e+01
	E2	-0.1015964650e+01
	EUMP2	-0.32335686228271e+03

Energy	Value	Units
H3ACC	107.52960297	Eh
H3BCC	109.10578728	Eh
N2CC	111.08078696	Eh
H3ACCN	188.78132324	Eh
H3BCCN	73.55693387	Eh
N2CCN	-45.17418573	Eh
H2NANCC	197.73488912	Eh
H2NBNCC	-44.63884642	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.2925	-1.4684	0.0000	1.9562

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-45.0944	-47.3516	-34.1611	3.6684	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.340897633	Eh
Zero-point correction	0.189009	Eh
Thermal correction to Energy	0.198432	Eh
Thermal correction to Enthalpy	0.199376	Eh
Thermal correction to Gibbs Free Energy	0.153428	Eh
Sum of electronic and zero-point Energies	-323.167854	Eh
Sum of electronic and thermal Energies	-323.158430	Eh
Sum of electronic and thermal Enthalpies	-323.157486	Eh
Sum of electronic and thermal Free Energies	-323.203435	Eh


alpha-alpha	T2 =	0.4006471850e-01	E2 =	-0.1254815550e+00
alpha-beta	T2 =	0.2410135361e+00	E2 =	-0.7650015390e+00
beta-beta	T2 =	0.4006471850e-01	E2 =	-0.1254815550e+00
	ANorm	0.1625510980e+01
	E2	-0.1015964649e+01
	EUMP2	-0.32335686228203e+03

Energy	Value	Units
H3ACC	107.52960297	Eh
H3BCC	109.10578728	Eh
N2CC	111.08078696	Eh
H3ACCN	188.78132324	Eh
H3BCCN	73.55693387	Eh
N2CCN	-45.17418573	Eh
H2NANCC	197.73488912	Eh
H2NBNCC	-44.63884642	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.2925	-1.4684	0.0000	1.9562

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-45.0944	-47.3516	-34.1611	3.6684	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.362123841	Eh


alpha-alpha	T2 =	0.4196121531e-01	E2 =	-0.1281960563e+00
alpha-beta	T2 =	0.2482291057e+00	E2 =	-0.7762126167e+00
beta-beta	T2 =	0.4196121531e-01	E2 =	-0.1281960563e+00
	ANorm	0.1154188692e+01
	E2	-0.1032604729e+01
	EUMP2	-0.32339472856997e+03

Energy	Value	Units
H3ACC	109.46779201	Eh
H3BCC	109.06338952	Eh
N2CC	115.31996756	Eh
H3ACCN	176.03604365	Eh
H3BCCN	59.88239799	Eh
N2CCN	-61.63012879	Eh
H2NANCC	291.12881824	Eh
H2NBNCC	48.18910523	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.4329	-2.8905	0.0000	2.9227

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-41.3159	-50.5800	-57.7211	-2.2568	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.362123841	Eh
Zero-point correction	0.189283	Eh
Thermal correction to Energy	0.198199	Eh
Thermal correction to Enthalpy	0.199143	Eh
Thermal correction to Gibbs Free Energy	0.155340	Eh
Sum of electronic and zero-point Energies	-323.205446	Eh
Sum of electronic and thermal Energies	-323.196529	Eh
Sum of electronic and thermal Enthalpies	-323.195585	Eh
Sum of electronic and thermal Free Energies	-323.239389	Eh


alpha-alpha	T2 =	0.4196121533e-01	E2 =	-0.1281960564e+00
alpha-beta	T2 =	0.2482291058e+00	E2 =	-0.7762126171e+00
beta-beta	T2 =	0.4196121533e-01	E2 =	-0.1281960564e+00
	ANorm	0.1632269302e+01
	E2	-0.1032604730e+01
	EUMP2	-0.32339472857051e+03

Energy	Value	Units
H3ACC	109.46779201	Eh
H3BCC	109.06338952	Eh
N2CC	115.31996756	Eh
H3ACCN	176.03604365	Eh
H3BCCN	59.88239799	Eh
N2CCN	-61.63012879	Eh
H2NANCC	291.12881824	Eh
H2NBNCC	48.18910523	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.4329	-2.8905	0.0000	2.9227

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-41.3159	-50.5800	-57.7211	-2.2568	0.0000	0.0000

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