GENERAL INFO

Title: 000229950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -955.199300499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3478 2.3109 0.2512 2.6870

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1567 -123.4210 -137.4691 12.4275 -1.9564 6.0911

JOB |

Energies

Energy Value Units
SCF Done: -955.199316064 Eh
Zero-point correction 0.306790 Eh
Thermal correction to Energy 0.325294 Eh
Thermal correction to Enthalpy 0.326239 Eh
Thermal correction to Gibbs Free Energy 0.257000 Eh
Sum of electronic and zero-point Energies -954.892526 Eh
Sum of electronic and thermal Energies -954.874022 Eh
Sum of electronic and thermal Enthalpies -954.873077 Eh
Sum of electronic and thermal Free Energies -954.942316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3258 2.2652 0.5735 2.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1951 -121.3736 -140.0648 -11.3177 -5.4669 -0.6670

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