GENERAL INFO

Title: /1_profile 8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500863
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: -1053.59828578 Eh
Zero-point correction 0.343379 Eh
Thermal correction to Energy 0.363317 Eh
Thermal correction to Enthalpy 0.364261 Eh
Thermal correction to Gibbs Free Energy 0.292332 Eh
Sum of electronic and zero-point Energies -1053.254907 Eh
Sum of electronic and thermal Energies -1053.234969 Eh
Sum of electronic and thermal Enthalpies -1053.234025 Eh
Sum of electronic and thermal Free Energies -1053.305954 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3610 -0.3149 -4.7057 6.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7364 -125.8058 -147.6714 12.6879 7.9692 -12.0650

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