GENERAL INFO

Title: deOxy_structure2_ex2_70
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337273
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: -2188.30162820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9610 -3.4964 2.3738 4.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.3651 -266.1556 -280.3222 -6.1322 -4.3985 3.9786

JOB |

Energies

Energy Value Units
SCF Done: -2188.30162820 Eh
Zero-point correction 0.726895 Eh
Thermal correction to Energy 0.771287 Eh
Thermal correction to Enthalpy 0.772231 Eh
Thermal correction to Gibbs Free Energy 0.641567 Eh
Sum of electronic and zero-point Energies -2187.574733 Eh
Sum of electronic and thermal Energies -2187.530341 Eh
Sum of electronic and thermal Enthalpies -2187.529397 Eh
Sum of electronic and thermal Free Energies -2187.660061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9610 -3.4964 2.3738 4.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.3651 -266.1556 -280.3222 -6.1322 -4.3985 3.9786

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