GENERAL INFO

Title: deOxy_structure2_ex2_58
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337277
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: -2188.30003470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0500 -1.4586 3.1322 4.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.6975 -265.3547 -276.6962 13.3804 -1.7873 0.1296

JOB |

Energies

Energy Value Units
SCF Done: -2188.30003470 Eh
Zero-point correction 0.726402 Eh
Thermal correction to Energy 0.770974 Eh
Thermal correction to Enthalpy 0.771918 Eh
Thermal correction to Gibbs Free Energy 0.641007 Eh
Sum of electronic and zero-point Energies -2187.573633 Eh
Sum of electronic and thermal Energies -2187.529061 Eh
Sum of electronic and thermal Enthalpies -2187.528116 Eh
Sum of electronic and thermal Free Energies -2187.659028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0500 -1.4586 3.1322 4.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.6975 -265.3547 -276.6962 13.3804 -1.7873 0.1296

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