GENERAL INFO

Title: deOxy_structure2_ex2_44
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337282
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: -2188.30099500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0996 -2.8226 0.7481 4.2584

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.5345 -260.0415 -281.5484 7.4114 6.5583 12.0450

JOB |

Energies

Energy Value Units
SCF Done: -2188.30099500 Eh
Zero-point correction 0.726847 Eh
Thermal correction to Energy 0.771248 Eh
Thermal correction to Enthalpy 0.772192 Eh
Thermal correction to Gibbs Free Energy 0.641401 Eh
Sum of electronic and zero-point Energies -2187.574148 Eh
Sum of electronic and thermal Energies -2187.529747 Eh
Sum of electronic and thermal Enthalpies -2187.528803 Eh
Sum of electronic and thermal Free Energies -2187.659594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0996 -2.8226 0.7481 4.2584

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.5345 -260.0415 -281.5484 7.4114 6.5583 12.0450

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