GENERAL INFO

Title: /1_profile 7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500862
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C24H17NO
Calculation type: Single point Structure
Method(s): uwB97xd
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1053.67002597 Eh
Zero-point correction 0.344277 Eh
Thermal correction to Energy 0.364345 Eh
Thermal correction to Enthalpy 0.365289 Eh
Thermal correction to Gibbs Free Energy 0.292794 Eh
Sum of electronic and zero-point Energies -1053.325749 Eh
Sum of electronic and thermal Energies -1053.305681 Eh
Sum of electronic and thermal Enthalpies -1053.304737 Eh
Sum of electronic and thermal Free Energies -1053.377232 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3096 -6.1565 -1.7585 6.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8207 -143.4018 -132.9246 9.1260 14.9499 -13.9246

Report data Creative Commons License
This HTML file Creative Commons License