GENERAL INFO

Title: /GeomOpt_PBEPBE M25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322042
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
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: -2049.24353854 Eh

Energy Value Units
HF -2049.2435385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9037 2.9651 -1.7512 3.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3648 -199.7468 -186.7385 -12.6491 -1.7012 2.8163

JOB |

Energies

Energy Value Units
SCF Done: -2056.90088236 Eh

Energy Value Units
HF -2056.9008824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5548 2.4236 -1.4311 3.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6127 -195.7346 -185.5151 -11.7340 -0.8543 1.6565

JOB |

Energies

Energy Value Units
SCF Done: -2056.90088236 Eh

Energy Value Units
HF -2056.9008824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5548 2.4236 -1.4311 3.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6127 -195.7346 -185.5151 -11.7340 -0.8543 1.6565

JOB |

Energies

Energy Value Units
SCF Done: -2056.90472595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6172 2.5136 -1.4872 3.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.0568 -196.4222 -184.6691 -11.6263 -2.2361 1.7472

JOB |

Energies

Energy Value Units
SCF Done: -2056.90472595 Eh
Zero-point correction 0.491538 Eh
Thermal correction to Energy 0.525459 Eh
Thermal correction to Enthalpy 0.526403 Eh
Thermal correction to Gibbs Free Energy 0.422637 Eh
Sum of electronic and zero-point Energies -2056.413188 Eh
Sum of electronic and thermal Energies -2056.379267 Eh
Sum of electronic and thermal Enthalpies -2056.378323 Eh
Sum of electronic and thermal Free Energies -2056.482089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6172 2.5136 -1.4872 3.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.0568 -196.4222 -184.6691 -11.6263 -2.2361 1.7472

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