GENERAL INFO

Title: /GeomOpt_PBEPBE M9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322058
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C23H25Cl2PRu
Calculation type: Geometry optimization Minimum
Method(s): RHF RPBEPBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2239.12459566 Eh

Energy Value Units
HF -2239.1245957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4213 -1.8750 -0.7468 2.0617

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7018 -178.8322 -191.4651 2.4438 16.4411 1.1101

JOB |

Energies

Energy Value Units
SCF Done: -2246.43501223 Eh

Energy Value Units
HF -2246.4350122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7022 -2.3415 -0.8064 2.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4373 -177.6826 -187.5854 0.6982 12.6039 -0.0419

JOB |

Energies

Energy Value Units
SCF Done: -2246.43501223 Eh

Energy Value Units
HF -2246.4350122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7022 -2.3415 -0.8064 2.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4373 -177.6826 -187.5854 0.6982 12.6039 -0.0418

JOB |

Energies

Energy Value Units
SCF Done: -2246.43501093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7090 -2.3499 -0.8077 2.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3849 -177.6590 -187.6531 0.6611 12.5736 -0.0591

JOB |

Energies

Energy Value Units
SCF Done: -2246.43501093 Eh
Zero-point correction 0.401554 Eh
Thermal correction to Energy 0.430537 Eh
Thermal correction to Enthalpy 0.431481 Eh
Thermal correction to Gibbs Free Energy 0.340537 Eh
Sum of electronic and zero-point Energies -2246.033457 Eh
Sum of electronic and thermal Energies -2246.004474 Eh
Sum of electronic and thermal Enthalpies -2246.003530 Eh
Sum of electronic and thermal Free Energies -2246.094474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7090 -2.3499 -0.8077 2.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3849 -177.6590 -187.6531 0.6611 12.5736 -0.0591

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