GENERAL INFO

Title: /functional_selection geo_opt_wb97xd_3h
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311896
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C32H23NO4
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1588.62109129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5950 -3.2113 -1.6625 9.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.0862 -188.3789 -210.0169 -13.4785 8.8722 3.0445

JOB |

Energies

Energy Value Units
SCF Done: -1588.62109129 Eh
Zero-point correction 0.471832 Eh
Thermal correction to Energy 0.501918 Eh
Thermal correction to Enthalpy 0.502862 Eh
Thermal correction to Gibbs Free Energy 0.407770 Eh
Sum of electronic and zero-point Energies -1588.149259 Eh
Sum of electronic and thermal Energies -1588.119174 Eh
Sum of electronic and thermal Enthalpies -1588.118229 Eh
Sum of electronic and thermal Free Energies -1588.213322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5950 -3.2113 -1.6625 9.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.0862 -188.3789 -210.0169 -13.4785 8.8722 3.0445

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