GENERAL INFO

Title: /functional_selection geo_opt_m062x_3h
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311901
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C32H23NO4
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -1588.53059076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6685 -3.3176 -1.6400 9.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.6326 -188.6799 -212.4604 -13.5009 8.7983 3.1796

JOB |

Energies

Energy Value Units
SCF Done: -1588.53059076 Eh
Zero-point correction 0.471723 Eh
Thermal correction to Energy 0.501865 Eh
Thermal correction to Enthalpy 0.502809 Eh
Thermal correction to Gibbs Free Energy 0.407809 Eh
Sum of electronic and zero-point Energies -1588.058868 Eh
Sum of electronic and thermal Energies -1588.028726 Eh
Sum of electronic and thermal Enthalpies -1588.027781 Eh
Sum of electronic and thermal Free Energies -1588.122781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6685 -3.3176 -1.6400 9.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.6326 -188.6799 -212.4604 -13.5009 8.7983 3.1796

Report data Creative Commons License
This HTML file Creative Commons License