/bis-PEtAm2 bis-PEtAm2_C2h_1_2

GENERAL INFO

Title:	/bis-PEtAm2 bis-PEtAm2_C2h_1_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451971
Program:	Gaussian 03 AM64L-G03RevD.02
Author:	Pye, Cory
Formula:	C4H12N4P2
Calculation type:	Geometry optimization Minimum
Method(s):	RHF RB3LYP
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

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Energies

Energy	Value	Units
SCF Done:	-1045.44445279	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-75.7137	-76.4301	-64.6508	10.7902	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-1045.44445279	Eh
Zero-point correction	0.214880	Eh
Thermal correction to Energy	0.224310	Eh
Thermal correction to Enthalpy	0.225254	Eh
Thermal correction to Gibbs Free Energy	0.179601	Eh
Sum of electronic and zero-point Energies	-1045.229573	Eh
Sum of electronic and thermal Energies	-1045.220143	Eh
Sum of electronic and thermal Enthalpies	-1045.219198	Eh
Sum of electronic and thermal Free Energies	-1045.264852	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-75.7137	-76.4301	-64.6508	10.7902	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-1052.15128523	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-66.4886	-70.0475	-72.4245	-8.6866	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-1052.15128523	Eh
Zero-point correction	0.192363	Eh
Thermal correction to Energy	0.203141	Eh
Thermal correction to Enthalpy	0.204085	Eh
Thermal correction to Gibbs Free Energy	0.154815	Eh
Sum of electronic and zero-point Energies	-1051.958923	Eh
Sum of electronic and thermal Energies	-1051.948144	Eh
Sum of electronic and thermal Enthalpies	-1051.947200	Eh
Sum of electronic and thermal Free Energies	-1051.996471	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-66.4886	-70.0475	-72.4245	-8.6866	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-1057.68245068	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-61.3579	-69.3130	-78.0347	-9.7110	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-1057.68245068	Eh
Zero-point correction	0.197150	Eh
Thermal correction to Energy	0.206212	Eh
Thermal correction to Enthalpy	0.207156	Eh
Thermal correction to Gibbs Free Energy	0.162388	Eh
Sum of electronic and zero-point Energies	-1057.485301	Eh
Sum of electronic and thermal Energies	-1057.476239	Eh
Sum of electronic and thermal Enthalpies	-1057.475294	Eh
Sum of electronic and thermal Free Energies	-1057.520063	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-61.3579	-69.3130	-78.0347	-9.7110	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-1057.69905304	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-63.1356	-70.0049	-79.1096	-9.7930	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
Zero-point correction	0.197042	Eh
Thermal correction to Energy	0.206117	Eh
Thermal correction to Enthalpy	0.207062	Eh
Thermal correction to Gibbs Free Energy	0.162316	Eh
Sum of electronic and zero-point Energies	-1057.502011	Eh
Sum of electronic and thermal Energies	-1057.492936	Eh
Sum of electronic and thermal Enthalpies	-1057.491991	Eh
Sum of electronic and thermal Free Energies	-1057.536737	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-63.1356	-70.0049	-79.1096	-9.7930	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-1061.34604552	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-59.7661	-69.3248	-78.1105	-8.7906	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-1061.34604552	Eh
Zero-point correction	0.183010	Eh
Thermal correction to Energy	0.192698	Eh
Thermal correction to Enthalpy	0.193642	Eh
Thermal correction to Gibbs Free Energy	0.147638	Eh
Sum of electronic and zero-point Energies	-1061.163036	Eh
Sum of electronic and thermal Energies	-1061.153348	Eh
Sum of electronic and thermal Enthalpies	-1061.152403	Eh
Sum of electronic and thermal Free Energies	-1061.198407	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-59.7661	-69.3248	-78.1105	-8.7906	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-1061.37065047	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-62.3983	-70.5703	-80.2861	-8.8439	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
Zero-point correction	0.182691	Eh
Thermal correction to Energy	0.192445	Eh
Thermal correction to Enthalpy	0.193390	Eh
Thermal correction to Gibbs Free Energy	0.147334	Eh
Sum of electronic and zero-point Energies	-1061.187959	Eh
Sum of electronic and thermal Energies	-1061.178205	Eh
Sum of electronic and thermal Enthalpies	-1061.177261	Eh
Sum of electronic and thermal Free Energies	-1061.223317	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-62.3983	-70.5703	-80.2861	-8.8439	0.0000	0.0000

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