GENERAL INFO

Title: deOxy_structure2_ex1_44
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337286
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: -2188.30054371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0042 -3.5225 -2.8903 6.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.2429 -251.0094 -295.0611 12.4585 9.2152 -3.2013

JOB |

Energies

Energy Value Units
SCF Done: -2188.30054371 Eh
Zero-point correction 0.726848 Eh
Thermal correction to Energy 0.771240 Eh
Thermal correction to Enthalpy 0.772184 Eh
Thermal correction to Gibbs Free Energy 0.641498 Eh
Sum of electronic and zero-point Energies -2187.573695 Eh
Sum of electronic and thermal Energies -2187.529304 Eh
Sum of electronic and thermal Enthalpies -2187.528360 Eh
Sum of electronic and thermal Free Energies -2187.659046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0042 -3.5225 -2.8903 6.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.2429 -251.0094 -295.0611 12.4585 9.2152 -3.2013

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