GENERAL INFO

Title: F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305566
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C20H22N2O
Calculation type: Single point Structure
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -958.384240729 Eh
Zero-point correction 0.382109 Eh
Thermal correction to Energy 0.402481 Eh
Thermal correction to Enthalpy 0.403425 Eh
Thermal correction to Gibbs Free Energy 0.331491 Eh
Sum of electronic and zero-point Energies -958.002132 Eh
Sum of electronic and thermal Energies -957.981760 Eh
Sum of electronic and thermal Enthalpies -957.980816 Eh
Sum of electronic and thermal Free Energies -958.052750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7169 -2.2927 -3.1235 3.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4378 -120.8782 -138.6703 -0.4999 19.2707 6.6480

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