GENERAL INFO

Title: /GeomOpt_PBEPBE M15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322052
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C23H43Cl2PRu
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: -2249.62611481 Eh

Energy Value Units
HF -2249.6261148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2988 1.2647 -0.4963 1.3911

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2480 -197.0753 -222.0953 -0.4105 14.4662 -4.3913

JOB |

Energies

Energy Value Units
SCF Done: -2257.22294660 Eh

Energy Value Units
HF -2257.2229466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0488 1.8435 -0.6962 1.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4206 -196.3409 -215.2853 1.2142 11.0825 -3.1215

JOB |

Energies

Energy Value Units
SCF Done: -2257.22294660 Eh

Energy Value Units
HF -2257.2229466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0488 1.8435 -0.6962 1.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4206 -196.3409 -215.2853 1.2142 11.0825 -3.1215

JOB |

Energies

Energy Value Units
SCF Done: -2257.22282425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0229 1.8317 -0.6873 1.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8992 -196.4163 -214.7800 1.2537 11.3642 -3.1003

JOB |

Energies

Energy Value Units
SCF Done: -2257.22282425 Eh
Zero-point correction 0.604124 Eh
Thermal correction to Energy 0.636759 Eh
Thermal correction to Enthalpy 0.637703 Eh
Thermal correction to Gibbs Free Energy 0.541494 Eh
Sum of electronic and zero-point Energies -2256.618701 Eh
Sum of electronic and thermal Energies -2256.586065 Eh
Sum of electronic and thermal Enthalpies -2256.585121 Eh
Sum of electronic and thermal Free Energies -2256.681331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0229 1.8317 -0.6873 1.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8992 -196.4164 -214.7800 1.2537 11.3642 -3.1003

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