GENERAL INFO

Title: deOxy_structure2_ex2_59
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337276
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: -2188.29968400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8785 -3.3772 3.3627 5.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.7424 -263.9317 -276.5093 -8.9262 -2.9820 7.3514

JOB |

Energies

Energy Value Units
SCF Done: -2188.29968400 Eh
Zero-point correction 0.726389 Eh
Thermal correction to Energy 0.770968 Eh
Thermal correction to Enthalpy 0.771912 Eh
Thermal correction to Gibbs Free Energy 0.640733 Eh
Sum of electronic and zero-point Energies -2187.573295 Eh
Sum of electronic and thermal Energies -2187.528716 Eh
Sum of electronic and thermal Enthalpies -2187.527772 Eh
Sum of electronic and thermal Free Energies -2187.658951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8785 -3.3772 3.3627 5.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.7424 -263.9317 -276.5093 -8.9262 -2.9820 7.3514

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