GENERAL INFO

Title: deOxy_structure2_ex2_64
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337275
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: -2188.30106968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0745 -2.7864 1.6346 3.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.7603 -262.8026 -290.9895 3.4015 -14.0392 -10.3272

JOB |

Energies

Energy Value Units
SCF Done: -2188.30106968 Eh
Zero-point correction 0.726864 Eh
Thermal correction to Energy 0.771277 Eh
Thermal correction to Enthalpy 0.772221 Eh
Thermal correction to Gibbs Free Energy 0.641641 Eh
Sum of electronic and zero-point Energies -2187.574206 Eh
Sum of electronic and thermal Energies -2187.529793 Eh
Sum of electronic and thermal Enthalpies -2187.528849 Eh
Sum of electronic and thermal Free Energies -2187.659429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0745 -2.7864 1.6346 3.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.7603 -262.8026 -290.9895 3.4015 -14.0392 -10.3272

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