GENERAL INFO

Title: deOxy_structure2_ex2_57
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337278
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: -2188.30054946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0413 -5.2227 1.2016 5.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.4955 -263.4106 -287.9956 -19.2743 -17.9401 -2.3731

JOB |

Energies

Energy Value Units
SCF Done: -2188.30054946 Eh
Zero-point correction 0.726863 Eh
Thermal correction to Energy 0.771265 Eh
Thermal correction to Enthalpy 0.772209 Eh
Thermal correction to Gibbs Free Energy 0.641664 Eh
Sum of electronic and zero-point Energies -2187.573686 Eh
Sum of electronic and thermal Energies -2187.529285 Eh
Sum of electronic and thermal Enthalpies -2187.528341 Eh
Sum of electronic and thermal Free Energies -2187.658885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0413 -5.2227 1.2016 5.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.4955 -263.4106 -287.9956 -19.2743 -17.9401 -2.3731

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