GENERAL INFO

Title: deOxy_structure1_42
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337297
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: -2188.30110499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6737 0.5114 -2.9597 3.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.7796 -272.9837 -282.2947 7.7979 9.0325 -11.0807

JOB |

Energies

Energy Value Units
SCF Done: -2188.30110499 Eh
Zero-point correction 0.726932 Eh
Thermal correction to Energy 0.771294 Eh
Thermal correction to Enthalpy 0.772238 Eh
Thermal correction to Gibbs Free Energy 0.641745 Eh
Sum of electronic and zero-point Energies -2187.574173 Eh
Sum of electronic and thermal Energies -2187.529811 Eh
Sum of electronic and thermal Enthalpies -2187.528867 Eh
Sum of electronic and thermal Free Energies -2187.659360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6737 0.5114 -2.9597 3.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.7796 -272.9837 -282.2947 7.7979 9.0325 -11.0807

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