GENERAL INFO

Title: deOxy_structure1_25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337300
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: -2188.30193605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6212 -0.1542 -1.2914 2.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.9095 -253.3117 -296.9097 2.8604 0.1282 -0.2969

JOB |

Energies

Energy Value Units
SCF Done: -2188.30193605 Eh
Zero-point correction 0.726998 Eh
Thermal correction to Energy 0.771335 Eh
Thermal correction to Enthalpy 0.772279 Eh
Thermal correction to Gibbs Free Energy 0.642464 Eh
Sum of electronic and zero-point Energies -2187.574938 Eh
Sum of electronic and thermal Energies -2187.530601 Eh
Sum of electronic and thermal Enthalpies -2187.529657 Eh
Sum of electronic and thermal Free Energies -2187.659472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6212 -0.1542 -1.2914 2.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.9095 -253.3117 -296.9097 2.8604 0.1282 -0.2969

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