GENERAL INFO

Title: /B3LYP 4_ST
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478980
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula:
Calculation type: Single point Structure
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies

Energy Value Units
Zero-point correction 0.198198 Eh
Thermal correction to Energy 0.234126 Eh
Thermal correction to Enthalpy 0.235071 Eh
Thermal correction to Gibbs Free Energy 0.120269 Eh
Sum of electronic and zero-point Energies -3897.804109 Eh
Sum of electronic and thermal Energies -3897.768181 Eh
Sum of electronic and thermal Enthalpies -3897.767237 Eh
Sum of electronic and thermal Free Energies -3897.882038 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2847 0.0560 -1.5914 3.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-449.5253 -442.9997 -447.2013 -0.0797 -0.0294 -0.2643

Report data Creative Commons License
This HTML file Creative Commons License