GENERAL INFO

Title: /1_profile 5'a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500860
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C24H17NO
Calculation type: Single point Structure
Method(s): uwB97xd nosymm
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: -1053.56624446 Eh
Zero-point correction 0.339281 Eh
Thermal correction to Energy 0.360127 Eh
Thermal correction to Enthalpy 0.361071 Eh
Thermal correction to Gibbs Free Energy 0.285614 Eh
Sum of electronic and zero-point Energies -1053.226964 Eh
Sum of electronic and thermal Energies -1053.206117 Eh
Sum of electronic and thermal Enthalpies -1053.205173 Eh
Sum of electronic and thermal Free Energies -1053.280630 Eh

Spin

S^2

S**2 before annihilation = 1.0133

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7351 0.5336 -1.7318 6.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5887 -127.3034 -151.1005 4.2744 -8.8997 8.4340

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