GENERAL INFO

Title: int7prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478453
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C22H25O3Na
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 333.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1239.15278689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7931 -0.3058 -2.3530 7.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3576 -137.6386 -151.5937 -2.0349 -3.4782 8.9416

JOB |

Energies

Energy Value Units
SCF Done: -1239.15278689 Eh
Zero-point correction 0.419825 Eh
Thermal correction to Energy 0.452492 Eh
Thermal correction to Enthalpy 0.453547 Eh
Thermal correction to Gibbs Free Energy 0.350471 Eh
Sum of electronic and zero-point Energies -1238.732961 Eh
Sum of electronic and thermal Energies -1238.700295 Eh
Sum of electronic and thermal Enthalpies -1238.699240 Eh
Sum of electronic and thermal Free Energies -1238.802316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7931 -0.3058 -2.3529 7.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3575 -137.6386 -151.5937 -2.0349 -3.4782 8.9416

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