GENERAL INFO

Title: deOxy_structure2_ex1_39
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337289
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: -2188.30108236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4470 -2.5962 -1.0494 3.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.8077 -266.4022 -284.0038 9.5676 -0.4812 10.6578

JOB |

Energies

Energy Value Units
SCF Done: -2188.30108236 Eh
Zero-point correction 0.726893 Eh
Thermal correction to Energy 0.771290 Eh
Thermal correction to Enthalpy 0.772235 Eh
Thermal correction to Gibbs Free Energy 0.641877 Eh
Sum of electronic and zero-point Energies -2187.574189 Eh
Sum of electronic and thermal Energies -2187.529792 Eh
Sum of electronic and thermal Enthalpies -2187.528848 Eh
Sum of electronic and thermal Free Energies -2187.659205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4470 -2.5962 -1.0494 3.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.8077 -266.4022 -284.0038 9.5676 -0.4812 10.6578

Report data Creative Commons License
This HTML file Creative Commons License