GENERAL INFO

Title: deOxy_structure1_41
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337298
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: -2188.29956334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2568 -2.3191 -3.7808 6.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.5278 -265.4736 -293.2294 -5.0824 -12.1478 4.1097

JOB |

Energies

Energy Value Units
SCF Done: -2188.29956334 Eh
Zero-point correction 0.726216 Eh
Thermal correction to Energy 0.770871 Eh
Thermal correction to Enthalpy 0.771815 Eh
Thermal correction to Gibbs Free Energy 0.640447 Eh
Sum of electronic and zero-point Energies -2187.573347 Eh
Sum of electronic and thermal Energies -2187.528693 Eh
Sum of electronic and thermal Enthalpies -2187.527749 Eh
Sum of electronic and thermal Free Energies -2187.659116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2568 -2.3191 -3.7808 6.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.5278 -265.4736 -293.2294 -5.0824 -12.1478 4.1097

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