GENERAL INFO

Title: deOxy_structure2_ex2_51
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337281
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: -2188.30161681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0678 -3.4550 0.2031 4.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.6368 -262.8306 -281.2294 -10.7692 4.2248 20.7451

JOB |

Energies

Energy Value Units
SCF Done: -2188.30161681 Eh
Zero-point correction 0.726890 Eh
Thermal correction to Energy 0.771287 Eh
Thermal correction to Enthalpy 0.772231 Eh
Thermal correction to Gibbs Free Energy 0.641615 Eh
Sum of electronic and zero-point Energies -2187.574727 Eh
Sum of electronic and thermal Energies -2187.530330 Eh
Sum of electronic and thermal Enthalpies -2187.529385 Eh
Sum of electronic and thermal Free Energies -2187.660001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0678 -3.4550 0.2031 4.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.6368 -262.8306 -281.2295 -10.7693 4.2248 20.7451

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