GENERAL INFO

Title: deOxy_structure2_ex1_42
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337287
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: -2188.30179572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1227 -0.3742 -0.6684 2.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.6690 -254.7466 -285.1886 -9.1775 -1.5461 5.2013

JOB |

Energies

Energy Value Units
SCF Done: -2188.30179572 Eh
Zero-point correction 0.726884 Eh
Thermal correction to Energy 0.771288 Eh
Thermal correction to Enthalpy 0.772233 Eh
Thermal correction to Gibbs Free Energy 0.641621 Eh
Sum of electronic and zero-point Energies -2187.574912 Eh
Sum of electronic and thermal Energies -2187.530507 Eh
Sum of electronic and thermal Enthalpies -2187.529563 Eh
Sum of electronic and thermal Free Energies -2187.660175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1227 -0.3742 -0.6684 2.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.6690 -254.7466 -285.1886 -9.1775 -1.5461 5.2013

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