GENERAL INFO

Title: deOxy_structure2_ex1_34
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337292
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: -2188.30083872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4027 -1.8854 -2.6317 3.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.2131 -270.2292 -283.9769 6.5905 -13.6011 20.3071

JOB |

Energies

Energy Value Units
SCF Done: -2188.30083872 Eh
Zero-point correction 0.726842 Eh
Thermal correction to Energy 0.771259 Eh
Thermal correction to Enthalpy 0.772203 Eh
Thermal correction to Gibbs Free Energy 0.641662 Eh
Sum of electronic and zero-point Energies -2187.573997 Eh
Sum of electronic and thermal Energies -2187.529580 Eh
Sum of electronic and thermal Enthalpies -2187.528635 Eh
Sum of electronic and thermal Free Energies -2187.659176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4027 -1.8854 -2.6317 3.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.2131 -270.2292 -283.9769 6.5905 -13.6011 20.3071

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