GENERAL INFO

Title: 13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337415
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C18H17N2O2Na
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1116.36146008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5630 1.1171 1.2008 1.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0283 -89.9417 -141.6045 7.9326 4.9586 -0.2347

JOB |

Energies

Energy Value Units
SCF Done: -1116.36146008 Eh
Zero-point correction 0.313383 Eh
Thermal correction to Energy 0.335846 Eh
Thermal correction to Enthalpy 0.336790 Eh
Thermal correction to Gibbs Free Energy 0.258451 Eh
Sum of electronic and zero-point Energies -1116.048077 Eh
Sum of electronic and thermal Energies -1116.025614 Eh
Sum of electronic and thermal Enthalpies -1116.024670 Eh
Sum of electronic and thermal Free Energies -1116.103009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5630 1.1171 1.2008 1.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0283 -89.9417 -141.6045 7.9326 4.9586 -0.2347

Report data Creative Commons License
This HTML file Creative Commons License