GENERAL INFO

Title: 000235314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14N2O
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: -953.985459391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6249 -1.9580 0.0660 8.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0117 -118.7406 -128.9249 -13.7070 -3.5302 8.5709

JOB |

Energies

Energy Value Units
SCF Done: -953.985556459 Eh
Zero-point correction 0.283562 Eh
Thermal correction to Energy 0.301150 Eh
Thermal correction to Enthalpy 0.302095 Eh
Thermal correction to Gibbs Free Energy 0.237176 Eh
Sum of electronic and zero-point Energies -953.701994 Eh
Sum of electronic and thermal Energies -953.684406 Eh
Sum of electronic and thermal Enthalpies -953.683462 Eh
Sum of electronic and thermal Free Energies -953.748381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5887 2.0729 0.4251 8.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7236 -115.3355 -131.8627 -12.9758 0.5103 -5.9714

Report data Creative Commons License
This HTML file Creative Commons License