GENERAL INFO

Title: R-int7prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478443
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: -1239.15279100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7980 -0.3371 -2.3605 7.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2602 -137.6409 -151.6684 -2.2291 -3.3465 8.9924

JOB |

Energies

Energy Value Units
SCF Done: -1239.15279100 Eh
Zero-point correction 0.419826 Eh
Thermal correction to Energy 0.452495 Eh
Thermal correction to Enthalpy 0.453550 Eh
Thermal correction to Gibbs Free Energy 0.350425 Eh
Sum of electronic and zero-point Energies -1238.732965 Eh
Sum of electronic and thermal Energies -1238.700296 Eh
Sum of electronic and thermal Enthalpies -1238.699241 Eh
Sum of electronic and thermal Free Energies -1238.802366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7980 -0.3371 -2.3605 7.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2602 -137.6409 -151.6684 -2.2291 -3.3465 8.9924

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