GENERAL INFO

Title: 17a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337404
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C18H19N2O2Na
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: -1117.62525185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3199 -2.5342 -1.8326 8.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4511 -128.4515 -122.5330 -12.7460 -20.7707 17.6201

JOB |

Energies

Energy Value Units
SCF Done: -1117.62525185 Eh
Zero-point correction 0.338162 Eh
Thermal correction to Energy 0.360400 Eh
Thermal correction to Enthalpy 0.361344 Eh
Thermal correction to Gibbs Free Energy 0.281541 Eh
Sum of electronic and zero-point Energies -1117.287090 Eh
Sum of electronic and thermal Energies -1117.264852 Eh
Sum of electronic and thermal Enthalpies -1117.263907 Eh
Sum of electronic and thermal Free Energies -1117.343711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3199 -2.5342 -1.8326 8.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4511 -128.4515 -122.5330 -12.7460 -20.7707 17.6201

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