GENERAL INFO

Title: /GeomOpt_PBEPBE M32
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322035
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C26H35Cl2NRu
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: -2072.16274558 Eh

Energy Value Units
HF -2072.1627456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8872 -2.2374 1.4475 3.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1179 -204.5400 -210.9339 -5.1554 8.8114 5.1345

JOB |

Energies

Energy Value Units
SCF Done: -2080.05282158 Eh

Energy Value Units
HF -2080.0528216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9033 -1.5411 1.5938 2.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4573 -203.2893 -206.7801 -3.7905 7.2483 3.6702

JOB |

Energies

Energy Value Units
SCF Done: -2080.05282158 Eh

Energy Value Units
HF -2080.0528216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9033 -1.5411 1.5938 2.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4574 -203.2893 -206.7801 -3.7905 7.2484 3.6702

JOB |

Energies

Energy Value Units
SCF Done: -2080.05492426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7700 -1.6045 1.4272 2.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5296 -204.2780 -208.1109 -4.6047 6.2017 3.4694

JOB |

Energies

Energy Value Units
SCF Done: -2080.05492426 Eh
Zero-point correction 0.530854 Eh
Thermal correction to Energy 0.563356 Eh
Thermal correction to Enthalpy 0.564301 Eh
Thermal correction to Gibbs Free Energy 0.468512 Eh
Sum of electronic and zero-point Energies -2079.524070 Eh
Sum of electronic and thermal Energies -2079.491568 Eh
Sum of electronic and thermal Enthalpies -2079.490624 Eh
Sum of electronic and thermal Free Energies -2079.586412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7700 -1.6045 1.4272 2.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5296 -204.2780 -208.1109 -4.6047 6.2017 3.4694

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