GENERAL INFO

Title: /GeomOpt_PBEPBE M19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322048
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C24H30Cl2N2Ru
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: -2048.09608074 Eh

Energy Value Units
HF -2048.0960807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9524 3.0381 -1.7956 4.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1820 -198.3032 -170.8735 -15.3247 0.4495 0.9344

JOB |

Energies

Energy Value Units
SCF Done: -2055.70628714 Eh

Energy Value Units
HF -2055.7062871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6094 2.4994 -1.4775 3.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2807 -194.3717 -171.0811 -13.7438 0.5506 0.3363

JOB |

Energies

Energy Value Units
SCF Done: -2055.70628714 Eh

Energy Value Units
HF -2055.7062871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6094 2.4994 -1.4775 3.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2807 -194.3716 -171.0811 -13.7438 0.5506 0.3363

JOB |

Energies

Energy Value Units
SCF Done: -2055.71274351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3694 2.1302 -1.2581 2.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1216 -194.4218 -174.9512 -13.3665 0.7855 0.3945

JOB |

Energies

Energy Value Units
SCF Done: -2055.71274351 Eh
Zero-point correction 0.469393 Eh
Thermal correction to Energy 0.502488 Eh
Thermal correction to Enthalpy 0.503433 Eh
Thermal correction to Gibbs Free Energy 0.401261 Eh
Sum of electronic and zero-point Energies -2055.243350 Eh
Sum of electronic and thermal Energies -2055.210255 Eh
Sum of electronic and thermal Enthalpies -2055.209311 Eh
Sum of electronic and thermal Free Energies -2055.311482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3694 2.1302 -1.2581 2.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1216 -194.4218 -174.9511 -13.3665 0.7855 0.3945

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