GENERAL INFO

Title: deOxy_structure1_28
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337299
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: -2188.30167617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3351 -1.7330 -3.3115 3.9688

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.1278 -281.3054 -278.3509 -6.5064 6.1695 -8.5764

JOB |

Energies

Energy Value Units
SCF Done: -2188.30167617 Eh
Zero-point correction 0.726953 Eh
Thermal correction to Energy 0.771304 Eh
Thermal correction to Enthalpy 0.772248 Eh
Thermal correction to Gibbs Free Energy 0.641819 Eh
Sum of electronic and zero-point Energies -2187.574723 Eh
Sum of electronic and thermal Energies -2187.530372 Eh
Sum of electronic and thermal Enthalpies -2187.529428 Eh
Sum of electronic and thermal Free Energies -2187.659857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3351 -1.7330 -3.3115 3.9688

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.1279 -281.3054 -278.3509 -6.5064 6.1695 -8.5764

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