GENERAL INFO

Title: deOxy_structure2_ex2_55
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337279
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: -2188.30025262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1973 -1.7737 2.6911 3.4383

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.8786 -266.8847 -275.8268 -5.6604 -3.8688 7.8132

JOB |

Energies

Energy Value Units
SCF Done: -2188.30025262 Eh
Zero-point correction 0.726378 Eh
Thermal correction to Energy 0.770972 Eh
Thermal correction to Enthalpy 0.771916 Eh
Thermal correction to Gibbs Free Energy 0.640707 Eh
Sum of electronic and zero-point Energies -2187.573875 Eh
Sum of electronic and thermal Energies -2187.529280 Eh
Sum of electronic and thermal Enthalpies -2187.528336 Eh
Sum of electronic and thermal Free Energies -2187.659546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1973 -1.7737 2.6911 3.4383

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.8787 -266.8847 -275.8268 -5.6604 -3.8688 7.8132

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