GENERAL INFO

Title: deOxy_structure1_71
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337293
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: -2188.30194720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6229 -0.4343 -1.2767 2.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.3848 -257.4046 -292.8969 2.4225 -1.0820 -12.6911

JOB |

Energies

Energy Value Units
SCF Done: -2188.30194720 Eh
Zero-point correction 0.727011 Eh
Thermal correction to Energy 0.771340 Eh
Thermal correction to Enthalpy 0.772284 Eh
Thermal correction to Gibbs Free Energy 0.642637 Eh
Sum of electronic and zero-point Energies -2187.574936 Eh
Sum of electronic and thermal Energies -2187.530607 Eh
Sum of electronic and thermal Enthalpies -2187.529663 Eh
Sum of electronic and thermal Free Energies -2187.659310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6229 -0.4343 -1.2767 2.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.3848 -257.4046 -292.8969 2.4225 -1.0820 -12.6911

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