GENERAL INFO

Title: /GeomOpt_PBEPBE_GD3MBJ Ru9_11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312035
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C24H32Cl2N2Ru
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: -2049.24450689 Eh

Energy Value Units
HF -2049.2445069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6322 2.3235 -1.8049 3.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2723 -209.0774 -184.9797 -14.4737 -3.8293 -1.1601

JOB |

Energies

Energy Value Units
SCF Done: -2056.90025125 Eh

Energy Value Units
HF -2056.9002513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2015 1.9528 -1.5248 3.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2581 -204.4775 -183.6568 -13.0350 -2.9184 -2.0814

JOB |

Energies

Energy Value Units
SCF Done: -2056.90025125 Eh

Energy Value Units
HF -2056.9002513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2015 1.9528 -1.5248 3.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2580 -204.4775 -183.6568 -13.0350 -2.9184 -2.0815

JOB |

Energies

Energy Value Units
SCF Done: -2056.90471612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2353 1.8549 -1.6632 3.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1252 -204.2897 -184.3385 -12.9007 -3.1789 -2.1442

JOB |

Energies

Energy Value Units
SCF Done: -2056.90471612 Eh
Zero-point correction 0.491566 Eh
Thermal correction to Energy 0.525490 Eh
Thermal correction to Enthalpy 0.526435 Eh
Thermal correction to Gibbs Free Energy 0.422652 Eh
Sum of electronic and zero-point Energies -2056.413151 Eh
Sum of electronic and thermal Energies -2056.379226 Eh
Sum of electronic and thermal Enthalpies -2056.378282 Eh
Sum of electronic and thermal Free Energies -2056.482065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2353 1.8549 -1.6632 3.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1252 -204.2897 -184.3385 -12.9007 -3.1789 -2.1442

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