GENERAL INFO

Title: deOxy_structure2_ex1_55
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337284
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: -2188.30106498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4698 -0.0912 -3.8401 4.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.2365 -269.3675 -271.8391 -10.4062 -8.6029 12.1525

JOB |

Energies

Energy Value Units
SCF Done: -2188.30106498 Eh
Zero-point correction 0.726823 Eh
Thermal correction to Energy 0.771239 Eh
Thermal correction to Enthalpy 0.772183 Eh
Thermal correction to Gibbs Free Energy 0.641114 Eh
Sum of electronic and zero-point Energies -2187.574242 Eh
Sum of electronic and thermal Energies -2187.529826 Eh
Sum of electronic and thermal Enthalpies -2187.528882 Eh
Sum of electronic and thermal Free Energies -2187.659951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4698 -0.0912 -3.8401 4.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.2365 -269.3675 -271.8391 -10.4062 -8.6029 12.1525

Report data Creative Commons License
This HTML file Creative Commons License