GENERAL INFO

Title: deOxy_structure2_ex1_62
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337283
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: -2188.30176356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0261 0.8160 -2.7041 3.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.9752 -269.9197 -270.9103 -12.9471 -9.4499 12.6693

JOB |

Energies

Energy Value Units
SCF Done: -2188.30176356 Eh
Zero-point correction 0.726846 Eh
Thermal correction to Energy 0.771270 Eh
Thermal correction to Enthalpy 0.772214 Eh
Thermal correction to Gibbs Free Energy 0.641426 Eh
Sum of electronic and zero-point Energies -2187.574917 Eh
Sum of electronic and thermal Energies -2187.530494 Eh
Sum of electronic and thermal Enthalpies -2187.529550 Eh
Sum of electronic and thermal Free Energies -2187.660338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0261 0.8160 -2.7041 3.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.9752 -269.9197 -270.9103 -12.9471 -9.4499 12.6693

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