GENERAL INFO

Title: deOxy_structure2_ex1_36
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337291
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: -2188.29846870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7609 0.5298 -3.8818 4.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.0023 -278.2283 -277.1760 -1.0972 -4.9806 6.7458

JOB |

Energies

Energy Value Units
SCF Done: -2188.29846870 Eh
Zero-point correction 0.726333 Eh
Thermal correction to Energy 0.770957 Eh
Thermal correction to Enthalpy 0.771901 Eh
Thermal correction to Gibbs Free Energy 0.640043 Eh
Sum of electronic and zero-point Energies -2187.572136 Eh
Sum of electronic and thermal Energies -2187.527512 Eh
Sum of electronic and thermal Enthalpies -2187.526568 Eh
Sum of electronic and thermal Free Energies -2187.658426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7609 0.5298 -3.8818 4.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.0023 -278.2283 -277.1760 -1.0972 -4.9806 6.7458

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