GENERAL INFO

Title: /PMe2_doublet PMe2_C2v
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451927
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C2H6P
Calculation type: Geometry optimization Minimum
Method(s): UHF UB3LYP
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 2

Full point group
Full point group NOp

JOB |

Energies

Energy Value Units
SCF Done: -415.212377651 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 0.7572

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Energies

Energy Value Units
SCF Done: -415.212377651 Eh
Zero-point correction 0.090005 Eh
Thermal correction to Energy 0.094716 Eh
Thermal correction to Enthalpy 0.095660 Eh
Thermal correction to Gibbs Free Energy 0.062923 Eh
Sum of electronic and zero-point Energies -415.122372 Eh
Sum of electronic and thermal Energies -415.117662 Eh
Sum of electronic and thermal Enthalpies -415.116718 Eh
Sum of electronic and thermal Free Energies -415.149455 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 0.7572

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -417.782373462 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7591

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.4573 1.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8375 -27.2626 -30.9287 0.0000 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -417.782373462 Eh
Zero-point correction 0.079306 Eh
Thermal correction to Energy 0.084336 Eh
Thermal correction to Enthalpy 0.085280 Eh
Thermal correction to Gibbs Free Energy 0.051903 Eh
Sum of electronic and zero-point Energies -417.703067 Eh
Sum of electronic and thermal Energies -417.698038 Eh
Sum of electronic and thermal Enthalpies -417.697093 Eh
Sum of electronic and thermal Free Energies -417.730470 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7591

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.4573 1.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8375 -27.2626 -30.9287 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -419.929961138 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7657

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.5176 1.5176

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.6745 -26.4104 -30.3530 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -419.929961138 Eh
Zero-point correction 0.079176 Eh
Thermal correction to Energy 0.084093 Eh
Thermal correction to Enthalpy 0.085037 Eh
Thermal correction to Gibbs Free Energy 0.052023 Eh
Sum of electronic and zero-point Energies -419.850785 Eh
Sum of electronic and thermal Energies -419.845868 Eh
Sum of electronic and thermal Enthalpies -419.844924 Eh
Sum of electronic and thermal Free Energies -419.877938 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7657

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.5176 1.5176

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.6745 -26.4104 -30.3530 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -419.931853157 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7660

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.5461 1.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0184 -26.7657 -30.8957 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -419.931853157 Eh
Zero-point correction 0.078958 Eh
Thermal correction to Energy 0.083881 Eh
Thermal correction to Enthalpy 0.084826 Eh
Thermal correction to Gibbs Free Energy 0.051798 Eh
Sum of electronic and zero-point Energies -419.852895 Eh
Sum of electronic and thermal Energies -419.847972 Eh
Sum of electronic and thermal Enthalpies -419.847027 Eh
Sum of electronic and thermal Free Energies -419.880055 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7660

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.5461 1.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0184 -26.7657 -30.8957 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -421.146625274 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7540

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.5686 1.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4051 -25.6941 -29.5282 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -421.146625274 Eh
Zero-point correction 0.074145 Eh
Thermal correction to Energy 0.079280 Eh
Thermal correction to Enthalpy 0.080224 Eh
Thermal correction to Gibbs Free Energy 0.046773 Eh
Sum of electronic and zero-point Energies -421.072480 Eh
Sum of electronic and thermal Energies -421.067346 Eh
Sum of electronic and thermal Enthalpies -421.066401 Eh
Sum of electronic and thermal Free Energies -421.099853 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.5686 1.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4051 -25.6941 -29.5282 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -421.151294564 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7541

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.5296 1.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0843 -26.5743 -30.4640 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -421.151294564 Eh
Zero-point correction 0.073860 Eh
Thermal correction to Energy 0.079014 Eh
Thermal correction to Enthalpy 0.079958 Eh
Thermal correction to Gibbs Free Energy 0.046450 Eh
Sum of electronic and zero-point Energies -421.077434 Eh
Sum of electronic and thermal Energies -421.072281 Eh
Sum of electronic and thermal Enthalpies -421.071337 Eh
Sum of electronic and thermal Free Energies -421.104845 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7541

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.5296 1.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0843 -26.5743 -30.4640 0.0000 0.0000 0.0000

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