GENERAL INFO

Title: 17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337411
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C18H20N2O2
Calculation type: Geometry optimization Minimum
Method(s): RMN15
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: -955.992853936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8315 -7.3792 5.7094 9.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7176 -158.8482 -129.0676 6.3078 -5.9449 25.1903

JOB |

Energies

Energy Value Units
SCF Done: -955.992853936 Eh
Zero-point correction 0.352054 Eh
Thermal correction to Energy 0.371384 Eh
Thermal correction to Enthalpy 0.372328 Eh
Thermal correction to Gibbs Free Energy 0.303583 Eh
Sum of electronic and zero-point Energies -955.640800 Eh
Sum of electronic and thermal Energies -955.621470 Eh
Sum of electronic and thermal Enthalpies -955.620526 Eh
Sum of electronic and thermal Free Energies -955.689271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8315 -7.3792 5.7094 9.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7176 -158.8482 -129.0676 6.3077 -5.9449 25.1903

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