GENERAL INFO

Title: /GeomOpt_PBEPBE M20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322047
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: -2048.03107445 Eh

Energy Value Units
HF -2048.0310745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2103 0.3532 -1.3775 2.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2900 -210.9631 -177.1230 -13.9748 2.5195 -5.1018

JOB |

Energies

Energy Value Units
SCF Done: -2055.66098356 Eh

Energy Value Units
HF -2055.6609836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5833 0.6822 -1.3145 2.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0539 -205.2058 -174.9543 -13.5865 3.3873 -4.4930

JOB |

Energies

Energy Value Units
SCF Done: -2055.66098356 Eh

Energy Value Units
HF -2055.6609836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5833 0.6822 -1.3145 2.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0540 -205.2058 -174.9543 -13.5865 3.3873 -4.4930

JOB |

Energies

Energy Value Units
SCF Done: -2055.66823717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9195 0.6047 -1.8588 2.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5352 -204.0473 -177.8924 -13.1214 5.0218 -4.2582

JOB |

Energies

Energy Value Units
SCF Done: -2055.66823717 Eh
Zero-point correction 0.466567 Eh
Thermal correction to Energy 0.499219 Eh
Thermal correction to Enthalpy 0.500163 Eh
Thermal correction to Gibbs Free Energy 0.400649 Eh
Sum of electronic and zero-point Energies -2055.201670 Eh
Sum of electronic and thermal Energies -2055.169018 Eh
Sum of electronic and thermal Enthalpies -2055.168074 Eh
Sum of electronic and thermal Free Energies -2055.267588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9195 0.6047 -1.8588 2.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5352 -204.0473 -177.8924 -13.1214 5.0218 -4.2582

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