GENERAL INFO

Title: deOxy_structure2_ex1_53
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337285
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: -2188.29846066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6757 0.6115 -3.9322 4.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.0844 -277.5113 -277.1461 -3.2656 -4.9994 6.4521

JOB |

Energies

Energy Value Units
SCF Done: -2188.29846066 Eh
Zero-point correction 0.726307 Eh
Thermal correction to Energy 0.770944 Eh
Thermal correction to Enthalpy 0.771889 Eh
Thermal correction to Gibbs Free Energy 0.639910 Eh
Sum of electronic and zero-point Energies -2187.572154 Eh
Sum of electronic and thermal Energies -2187.527516 Eh
Sum of electronic and thermal Enthalpies -2187.526572 Eh
Sum of electronic and thermal Free Energies -2187.658551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6757 0.6115 -3.9322 4.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.0844 -277.5113 -277.1461 -3.2656 -4.9994 6.4521

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