GENERAL INFO

Title: deOxy_structure2_ex2_89
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337271
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: -2188.30161801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1921 -3.1835 2.6888 4.3342

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.1084 -266.3727 -280.5403 -6.1811 -4.6816 2.6244

JOB |

Energies

Energy Value Units
SCF Done: -2188.30161801 Eh
Zero-point correction 0.726879 Eh
Thermal correction to Energy 0.771289 Eh
Thermal correction to Enthalpy 0.772233 Eh
Thermal correction to Gibbs Free Energy 0.641244 Eh
Sum of electronic and zero-point Energies -2187.574739 Eh
Sum of electronic and thermal Energies -2187.530329 Eh
Sum of electronic and thermal Enthalpies -2187.529385 Eh
Sum of electronic and thermal Free Energies -2187.660374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1921 -3.1835 2.6888 4.3342

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.1084 -266.3727 -280.5403 -6.1811 -4.6816 2.6244

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