GENERAL INFO

Title: deOxy_structure2_ex2_90
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337270
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: -2188.29946079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8744 -0.1104 2.7426 3.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.1852 -275.4071 -287.6020 4.6757 -26.7131 -3.7634

JOB |

Energies

Energy Value Units
SCF Done: -2188.29946079 Eh
Zero-point correction 0.726302 Eh
Thermal correction to Energy 0.770925 Eh
Thermal correction to Enthalpy 0.771869 Eh
Thermal correction to Gibbs Free Energy 0.640678 Eh
Sum of electronic and zero-point Energies -2187.573159 Eh
Sum of electronic and thermal Energies -2187.528536 Eh
Sum of electronic and thermal Enthalpies -2187.527591 Eh
Sum of electronic and thermal Free Energies -2187.658782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8744 -0.1104 2.7426 3.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.1853 -275.4071 -287.6020 4.6757 -26.7131 -3.7634

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