/bis_PH2 bis_PH2_D2d

GENERAL INFO

Title:	/bis_PH2 bis_PH2_D2d
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451929
Program:	Gaussian 03 AM64L-G03RevD.02
Author:	Pye, Cory
Formula:	H4P2
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:	-675.986120310	Eh

Energy	Value	Units

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Energies

Energy	Value	Units
SCF Done:	-675.986120310	Eh
Zero-point correction	0.041407	Eh
Thermal correction to Energy	0.044650	Eh
Thermal correction to Enthalpy	0.045594	Eh
Thermal correction to Gibbs Free Energy	0.017718	Eh
Sum of electronic and zero-point Energies	-675.944714	Eh
Sum of electronic and thermal Energies	-675.941470	Eh
Sum of electronic and thermal Enthalpies	-675.940526	Eh
Sum of electronic and thermal Free Energies	-675.968402	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

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Energies

Energy	Value	Units
SCF Done:	-680.192154853	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
-31.3701	-31.3701	-25.7327	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-680.192154853	Eh
Zero-point correction	0.034915	Eh
Thermal correction to Energy	0.038369	Eh
Thermal correction to Enthalpy	0.039314	Eh
Thermal correction to Gibbs Free Energy	0.011016	Eh
Sum of electronic and zero-point Energies	-680.157240	Eh
Sum of electronic and thermal Energies	-680.153785	Eh
Sum of electronic and thermal Enthalpies	-680.152841	Eh
Sum of electronic and thermal Free Energies	-680.181138	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
-31.3701	-31.3701	-25.7327	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-683.664745387	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
-30.5083	-30.5083	-24.6949	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-683.664745387	Eh
Zero-point correction	0.037113	Eh
Thermal correction to Energy	0.040430	Eh
Thermal correction to Enthalpy	0.041374	Eh
Thermal correction to Gibbs Free Energy	0.013363	Eh
Sum of electronic and zero-point Energies	-683.627632	Eh
Sum of electronic and thermal Energies	-683.624315	Eh
Sum of electronic and thermal Enthalpies	-683.623371	Eh
Sum of electronic and thermal Free Energies	-683.651382	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
-30.5083	-30.5083	-24.6949	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-683.666128703	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
-30.8949	-30.8949	-25.1765	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
Zero-point correction	0.037052	Eh
Thermal correction to Energy	0.040375	Eh
Thermal correction to Enthalpy	0.041319	Eh
Thermal correction to Gibbs Free Energy	0.013298	Eh
Sum of electronic and zero-point Energies	-683.629077	Eh
Sum of electronic and thermal Energies	-683.625754	Eh
Sum of electronic and thermal Enthalpies	-683.624810	Eh
Sum of electronic and thermal Free Energies	-683.652831	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
-30.8949	-30.8949	-25.1765	0.0000	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-685.015916725	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
-29.8701	-29.8701	-23.9350	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-685.015916725	Eh
Zero-point correction	0.034508	Eh
Thermal correction to Energy	0.037907	Eh
Thermal correction to Enthalpy	0.038851	Eh
Thermal correction to Gibbs Free Energy	0.010719	Eh
Sum of electronic and zero-point Energies	-684.981409	Eh
Sum of electronic and thermal Energies	-684.978010	Eh
Sum of electronic and thermal Enthalpies	-684.977066	Eh
Sum of electronic and thermal Free Energies	-685.005198	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
-29.8701	-29.8701	-23.9350	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-685.018826559	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
-30.5075	-30.5075	-24.7604	0.0000	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
Zero-point correction	0.034462	Eh
Thermal correction to Energy	0.037867	Eh
Thermal correction to Enthalpy	0.038811	Eh
Thermal correction to Gibbs Free Energy	0.010668	Eh
Sum of electronic and zero-point Energies	-684.984365	Eh
Sum of electronic and thermal Energies	-684.980959	Eh
Sum of electronic and thermal Enthalpies	-684.980015	Eh
Sum of electronic and thermal Free Energies	-685.008159	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
-30.5075	-30.5075	-24.7604	0.0000	0.0000	0.0000

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