GENERAL INFO

Title: deOxy_structure2_ex2_52
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337280
Program: Gaussian 16 ES64L-G16RevC.01
Author: Soisaeng, Nutthakarn
Formula: C41H40O8
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

JOB |

Energies

Energy Value Units
SCF Done: -2188.30053553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1712 -5.1569 0.5359 6.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.5782 -259.8968 -280.6727 -14.3371 4.6287 20.8433

JOB |

Energies

Energy Value Units
SCF Done: -2188.30053553 Eh
Zero-point correction 0.726840 Eh
Thermal correction to Energy 0.771233 Eh
Thermal correction to Enthalpy 0.772178 Eh
Thermal correction to Gibbs Free Energy 0.641493 Eh
Sum of electronic and zero-point Energies -2187.573695 Eh
Sum of electronic and thermal Energies -2187.529302 Eh
Sum of electronic and thermal Enthalpies -2187.528358 Eh
Sum of electronic and thermal Free Energies -2187.659042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1712 -5.1569 0.5359 6.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.5782 -259.8968 -280.6727 -14.3371 4.6287 20.8433

Report data Creative Commons License
This HTML file Creative Commons License