GENERAL INFO

Title: /GeomOpt_PBEPBE M14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322053
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C21H39Cl2PRu
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: -2171.49533834 Eh

Energy Value Units
HF -2171.4953383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9664 0.6010 1.8305 3.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6240 -199.5734 -198.5374 9.6792 4.7500 8.5993

JOB |

Energies

Energy Value Units
SCF Done: -2178.67384056 Eh

Energy Value Units
HF -2178.6738406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5237 0.6069 1.6650 3.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1110 -195.2853 -193.9369 7.6780 4.2817 6.9658

JOB |

Energies

Energy Value Units
SCF Done: -2178.67384056 Eh

Energy Value Units
HF -2178.6738406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5237 0.6069 1.6650 3.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1111 -195.2853 -193.9368 7.6781 4.2818 6.9658

JOB |

Energies

Energy Value Units
SCF Done: -2178.67639696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9247 1.9565 1.5843 3.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3829 -198.3702 -193.6811 7.5111 1.3422 2.9669

JOB |

Energies

Energy Value Units
SCF Done: -2178.67639696 Eh
Zero-point correction 0.547826 Eh
Thermal correction to Energy 0.577013 Eh
Thermal correction to Enthalpy 0.577957 Eh
Thermal correction to Gibbs Free Energy 0.487698 Eh
Sum of electronic and zero-point Energies -2178.128571 Eh
Sum of electronic and thermal Energies -2178.099384 Eh
Sum of electronic and thermal Enthalpies -2178.098440 Eh
Sum of electronic and thermal Free Energies -2178.188699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9247 1.9565 1.5843 3.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3829 -198.3702 -193.6811 7.5111 1.3422 2.9669

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