GENERAL INFO

Title: /bis_PH2 bis_PH2_Cs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451932
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: -676.061147924 Eh

Energy Value Units

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Energies

Energy Value Units
SCF Done: -676.061147924 Eh
Zero-point correction 0.043212 Eh
Thermal correction to Energy 0.046803 Eh
Thermal correction to Enthalpy 0.047747 Eh
Thermal correction to Gibbs Free Energy 0.017837 Eh
Sum of electronic and zero-point Energies -676.017936 Eh
Sum of electronic and thermal Energies -676.014345 Eh
Sum of electronic and thermal Enthalpies -676.013401 Eh
Sum of electronic and thermal Free Energies -676.043311 Eh

Energy Value Units

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -680.231907926 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1086 -0.2294 0.0000 1.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5571 -28.5501 -32.8352 2.1993 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -680.231907926 Eh
Zero-point correction 0.035301 Eh
Thermal correction to Energy 0.039154 Eh
Thermal correction to Enthalpy 0.040098 Eh
Thermal correction to Gibbs Free Energy 0.009678 Eh
Sum of electronic and zero-point Energies -680.196607 Eh
Sum of electronic and thermal Energies -680.192754 Eh
Sum of electronic and thermal Enthalpies -680.191810 Eh
Sum of electronic and thermal Free Energies -680.222230 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1086 -0.2294 0.0000 1.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5571 -28.5501 -32.8352 2.1993 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -683.704335064 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8498 -0.0789 0.0000 0.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5105 -27.4673 -31.8268 1.8246 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -683.704335064 Eh
Zero-point correction 0.037605 Eh
Thermal correction to Energy 0.041283 Eh
Thermal correction to Enthalpy 0.042227 Eh
Thermal correction to Gibbs Free Energy 0.012203 Eh
Sum of electronic and zero-point Energies -683.666730 Eh
Sum of electronic and thermal Energies -683.663052 Eh
Sum of electronic and thermal Enthalpies -683.662108 Eh
Sum of electronic and thermal Free Energies -683.692132 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8498 -0.0789 0.0000 0.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5105 -27.4673 -31.8268 1.8246 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -683.705757905 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8411 -0.1487 0.0000 0.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7743 -27.9107 -32.2896 1.8279 0.0000 0.0000

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Energies

Energy Value Units
Zero-point correction 0.037548 Eh
Thermal correction to Energy 0.041236 Eh
Thermal correction to Enthalpy 0.042180 Eh
Thermal correction to Gibbs Free Energy 0.012137 Eh
Sum of electronic and zero-point Energies -683.668210 Eh
Sum of electronic and thermal Energies -683.664522 Eh
Sum of electronic and thermal Enthalpies -683.663578 Eh
Sum of electronic and thermal Free Energies -683.693621 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8411 -0.1487 0.0000 0.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7743 -27.9107 -32.2896 1.8279 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -685.050741077 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8098 -0.0503 0.0000 0.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7939 -26.7370 -31.3028 1.7041 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -685.050741077 Eh
Zero-point correction 0.034769 Eh
Thermal correction to Energy 0.038578 Eh
Thermal correction to Enthalpy 0.039522 Eh
Thermal correction to Gibbs Free Energy 0.009282 Eh
Sum of electronic and zero-point Energies -685.015972 Eh
Sum of electronic and thermal Energies -685.012163 Eh
Sum of electronic and thermal Enthalpies -685.011219 Eh
Sum of electronic and thermal Free Energies -685.041459 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8098 -0.0503 0.0000 0.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7939 -26.7370 -31.3028 1.7041 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -685.053587578 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7717 -0.1476 0.0000 0.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3091 -27.4966 -32.0353 1.6779 0.0000 0.0000

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Energies

Energy Value Units
Zero-point correction 0.034721 Eh
Thermal correction to Energy 0.038540 Eh
Thermal correction to Enthalpy 0.039485 Eh
Thermal correction to Gibbs Free Energy 0.009224 Eh
Sum of electronic and zero-point Energies -685.018867 Eh
Sum of electronic and thermal Energies -685.015047 Eh
Sum of electronic and thermal Enthalpies -685.014103 Eh
Sum of electronic and thermal Free Energies -685.044364 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7717 -0.1476 0.0000 0.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3091 -27.4966 -32.0353 1.6779 0.0000 0.0000

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