GENERAL INFO

Title: deOxy_structure2_ex2_67
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337274
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: -2188.30044487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9162 -5.3709 -0.9343 5.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.3569 -261.0052 -286.2579 -26.0300 -7.3490 14.5402

JOB |

Energies

Energy Value Units
SCF Done: -2188.30044487 Eh
Zero-point correction 0.726837 Eh
Thermal correction to Energy 0.771253 Eh
Thermal correction to Enthalpy 0.772197 Eh
Thermal correction to Gibbs Free Energy 0.641578 Eh
Sum of electronic and zero-point Energies -2187.573608 Eh
Sum of electronic and thermal Energies -2187.529192 Eh
Sum of electronic and thermal Enthalpies -2187.528248 Eh
Sum of electronic and thermal Free Energies -2187.658867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9162 -5.3709 -0.9343 5.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.3569 -261.0052 -286.2579 -26.0300 -7.3490 14.5402

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