GENERAL INFO

Title: deOxy_structure2_ex1_38
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337290
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: -2188.30106239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4668 -1.4538 -2.8323 3.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.9616 -281.8143 -270.7603 5.5616 -10.9200 18.4363

JOB |

Energies

Energy Value Units
SCF Done: -2188.30106239 Eh
Zero-point correction 0.726830 Eh
Thermal correction to Energy 0.771269 Eh
Thermal correction to Enthalpy 0.772213 Eh
Thermal correction to Gibbs Free Energy 0.641216 Eh
Sum of electronic and zero-point Energies -2187.574232 Eh
Sum of electronic and thermal Energies -2187.529794 Eh
Sum of electronic and thermal Enthalpies -2187.528850 Eh
Sum of electronic and thermal Free Energies -2187.659846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4668 -1.4538 -2.8323 3.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.9616 -281.8143 -270.7603 5.5615 -10.9200 18.4363

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