GENERAL INFO

Title: deOxy_structure2_ex2_76
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337272
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: -2188.30017859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0365 -1.9854 0.4333 2.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.8024 -266.6218 -273.2884 -11.3748 4.8309 24.5220

JOB |

Energies

Energy Value Units
SCF Done: -2188.30017859 Eh
Zero-point correction 0.726362 Eh
Thermal correction to Energy 0.770961 Eh
Thermal correction to Enthalpy 0.771905 Eh
Thermal correction to Gibbs Free Energy 0.640722 Eh
Sum of electronic and zero-point Energies -2187.573817 Eh
Sum of electronic and thermal Energies -2187.529218 Eh
Sum of electronic and thermal Enthalpies -2187.528273 Eh
Sum of electronic and thermal Free Energies -2187.659457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0365 -1.9854 0.4333 2.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.8024 -266.6217 -273.2884 -11.3748 4.8309 24.5220

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