GENERAL INFO

Title: /GeomOpt_PBEPBE M30
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322037
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C33H41Cl2NORu
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: -2415.71822586 Eh

Energy Value Units
HF -2415.7182259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5453 7.2180 8.9374 11.5915

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.4311 -258.7699 -286.6811 -5.3046 -9.7360 -28.2162

JOB |

Energies

Energy Value Units
SCF Done: -2425.32457452 Eh

Energy Value Units
HF -2425.3245745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9383 5.4950 7.1017 9.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.6842 -252.2309 -274.1745 -5.5226 -5.9598 -23.0678

JOB |

Energies

Energy Value Units
SCF Done: -2425.32457452 Eh

Energy Value Units
HF -2425.3245745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9383 5.4950 7.1016 9.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.6843 -252.2309 -274.1745 -5.5226 -5.9598 -23.0677

JOB |

Energies

Energy Value Units
SCF Done: -2425.35350881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0815 5.5770 7.8239 9.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.6379 -250.4803 -280.3149 -4.4521 -3.4188 -21.5176

JOB |

Energies

Energy Value Units
SCF Done: -2425.35350881 Eh
Zero-point correction 0.645526 Eh
Thermal correction to Energy 0.685963 Eh
Thermal correction to Enthalpy 0.686907 Eh
Thermal correction to Gibbs Free Energy 0.575416 Eh
Sum of electronic and zero-point Energies -2424.707983 Eh
Sum of electronic and thermal Energies -2424.667546 Eh
Sum of electronic and thermal Enthalpies -2424.666602 Eh
Sum of electronic and thermal Free Energies -2424.778093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0815 5.5770 7.8239 9.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.6379 -250.4803 -280.3149 -4.4521 -3.4188 -21.5176

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