GENERAL INFO

Title: /functional_selection geo_opt_b3lyp_3h
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311911
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C32H23NO4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -1589.16858890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7009 -3.1703 -1.7224 10.3501

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.3880 -189.6370 -211.1310 -15.3839 9.3727 2.6017

JOB |

Energies

Energy Value Units
SCF Done: -1589.16858890 Eh
Zero-point correction 0.465395 Eh
Thermal correction to Energy 0.495955 Eh
Thermal correction to Enthalpy 0.496899 Eh
Thermal correction to Gibbs Free Energy 0.400892 Eh
Sum of electronic and zero-point Energies -1588.703194 Eh
Sum of electronic and thermal Energies -1588.672634 Eh
Sum of electronic and thermal Enthalpies -1588.671690 Eh
Sum of electronic and thermal Free Energies -1588.767697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7009 -3.1703 -1.7224 10.3501

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.3881 -189.6370 -211.1310 -15.3839 9.3727 2.6017

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