GENERAL INFO

Title: 000063451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 3 O 1
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: -1009.29611668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6340 -3.3411 1.3055 3.9417

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5703 -136.4470 -133.1929 0.8806 1.2940 -4.9005

JOB |

Energies

Energy Value Units
SCF Done: -1009.29613335 Eh
Zero-point correction 0.298873 Eh
Thermal correction to Energy 0.317854 Eh
Thermal correction to Enthalpy 0.318798 Eh
Thermal correction to Gibbs Free Energy 0.250901 Eh
Sum of electronic and zero-point Energies -1008.997260 Eh
Sum of electronic and thermal Energies -1008.978279 Eh
Sum of electronic and thermal Enthalpies -1008.977335 Eh
Sum of electronic and thermal Free Energies -1009.045233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5095 3.5617 -0.7579 3.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6591 -134.3197 -135.0086 -1.0768 -0.7414 -5.2712

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