GENERAL INFO

Title: /GeomOpt_PBEPBE M13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322054
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: -2171.55727152 Eh

Energy Value Units
HF -2171.5572715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6024 2.7451 0.2981 3.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1152 -208.1891 -187.6486 -9.2844 -0.5237 -0.9757

JOB |

Energies

Energy Value Units
SCF Done: -2178.71156597 Eh

Energy Value Units
HF -2178.711566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2674 2.4827 0.2854 3.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0398 -202.7615 -186.1394 -8.0427 -0.5971 -0.5697

JOB |

Energies

Energy Value Units
SCF Done: -2178.71156597 Eh

Energy Value Units
HF -2178.711566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2674 2.4827 0.2854 3.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0398 -202.7615 -186.1394 -8.0427 -0.5971 -0.5697

JOB |

Energies

Energy Value Units
SCF Done: -2178.71156605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2671 2.4824 0.2851 3.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0368 -202.7638 -186.1397 -8.0439 -0.5969 -0.5701

JOB |

Energies

Energy Value Units
SCF Done: -2178.71156605 Eh
Zero-point correction 0.553117 Eh
Thermal correction to Energy 0.582451 Eh
Thermal correction to Enthalpy 0.583395 Eh
Thermal correction to Gibbs Free Energy 0.493514 Eh
Sum of electronic and zero-point Energies -2178.158449 Eh
Sum of electronic and thermal Energies -2178.129115 Eh
Sum of electronic and thermal Enthalpies -2178.128171 Eh
Sum of electronic and thermal Free Energies -2178.218052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2672 2.4824 0.2851 3.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0368 -202.7638 -186.1397 -8.0439 -0.5969 -0.5701

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