/bis_PH2 bis_PH2_C2h

GENERAL INFO

Title:	/bis_PH2 bis_PH2_C2h
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451933
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:	-676.141503925	Eh

Energy	Value	Units

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Energies

Energy	Value	Units
SCF Done:	-676.141503925	Eh
Zero-point correction	0.045759	Eh
Thermal correction to Energy	0.049600	Eh
Thermal correction to Enthalpy	0.050544	Eh
Thermal correction to Gibbs Free Energy	0.020401	Eh
Sum of electronic and zero-point Energies	-676.095745	Eh
Sum of electronic and thermal Energies	-676.091904	Eh
Sum of electronic and thermal Enthalpies	-676.090960	Eh
Sum of electronic and thermal Free Energies	-676.121103	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

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Energies

Energy	Value	Units
SCF Done:	-680.276186206	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
-32.2552	-32.9218	-28.9392	4.4707	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-680.276186206	Eh
Zero-point correction	0.036199	Eh
Thermal correction to Energy	0.040453	Eh
Thermal correction to Enthalpy	0.041397	Eh
Thermal correction to Gibbs Free Energy	0.010193	Eh
Sum of electronic and zero-point Energies	-680.239987	Eh
Sum of electronic and thermal Energies	-680.235734	Eh
Sum of electronic and thermal Enthalpies	-680.234789	Eh
Sum of electronic and thermal Free Energies	-680.265993	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
-32.2552	-32.9218	-28.9392	4.4707	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-683.750299638	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
-31.0248	-31.8571	-27.4679	3.8524	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-683.750299638	Eh
Zero-point correction	0.038360	Eh
Thermal correction to Energy	0.042512	Eh
Thermal correction to Enthalpy	0.043457	Eh
Thermal correction to Gibbs Free Energy	0.012601	Eh
Sum of electronic and zero-point Energies	-683.711940	Eh
Sum of electronic and thermal Energies	-683.707787	Eh
Sum of electronic and thermal Enthalpies	-683.706843	Eh
Sum of electronic and thermal Free Energies	-683.737699	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
-31.0248	-31.8571	-27.4679	3.8524	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-683.751442458	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
-31.3101	-32.2725	-27.6198	3.8959	0.0000	0.0000

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Energies

Energy	Value	Units
Zero-point correction	0.038295	Eh
Thermal correction to Energy	0.042461	Eh
Thermal correction to Enthalpy	0.043405	Eh
Thermal correction to Gibbs Free Energy	0.012495	Eh
Sum of electronic and zero-point Energies	-683.713148	Eh
Sum of electronic and thermal Energies	-683.708982	Eh
Sum of electronic and thermal Enthalpies	-683.708037	Eh
Sum of electronic and thermal Free Energies	-683.738948	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
-31.3101	-32.2725	-27.6198	3.8959	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-685.094927666	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
-30.0226	-31.3389	-27.1948	3.5213	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-685.094927666	Eh
Zero-point correction	0.035327	Eh
Thermal correction to Energy	0.039580	Eh
Thermal correction to Enthalpy	0.040524	Eh
Thermal correction to Gibbs Free Energy	0.009652	Eh
Sum of electronic and zero-point Energies	-685.059601	Eh
Sum of electronic and thermal Energies	-685.055348	Eh
Sum of electronic and thermal Enthalpies	-685.054404	Eh
Sum of electronic and thermal Free Energies	-685.085276	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
-30.0226	-31.3389	-27.1948	3.5213	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-685.097229562	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
-30.5990	-32.0281	-27.5446	3.5138	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-685.097229562	Eh
Zero-point correction	0.035265	Eh
Thermal correction to Energy	0.039525	Eh
Thermal correction to Enthalpy	0.040469	Eh
Thermal correction to Gibbs Free Energy	0.009589	Eh
Sum of electronic and zero-point Energies	-685.061965	Eh
Sum of electronic and thermal Energies	-685.057705	Eh
Sum of electronic and thermal Enthalpies	-685.056760	Eh
Sum of electronic and thermal Free Energies	-685.087641	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
-30.5990	-32.0281	-27.5446	3.5138	0.0000	0.0000

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