GENERAL INFO

Title: deOxy_structure1_56
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337296
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: -2188.30456983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6188 -2.3253 -2.1031 4.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.1302 -251.9244 -289.8712 -12.6412 -2.4432 -9.6716

JOB |

Energies

Energy Value Units
SCF Done: -2188.30456983 Eh
Zero-point correction 0.726466 Eh
Thermal correction to Energy 0.771061 Eh
Thermal correction to Enthalpy 0.772005 Eh
Thermal correction to Gibbs Free Energy 0.640937 Eh
Sum of electronic and zero-point Energies -2187.578104 Eh
Sum of electronic and thermal Energies -2187.533509 Eh
Sum of electronic and thermal Enthalpies -2187.532564 Eh
Sum of electronic and thermal Free Energies -2187.663633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6188 -2.3253 -2.1031 4.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.1302 -251.9244 -289.8712 -12.6412 -2.4432 -9.6716

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