GENERAL INFO

Title: 000230488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N2O
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: -838.605777198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1424 5.5119 -1.8413 5.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8536 -118.0574 -123.6166 -1.8113 12.1715 8.4002

JOB |

Energies

Energy Value Units
SCF Done: -838.605811559 Eh
Zero-point correction 0.242773 Eh
Thermal correction to Energy 0.258645 Eh
Thermal correction to Enthalpy 0.259590 Eh
Thermal correction to Gibbs Free Energy 0.198202 Eh
Sum of electronic and zero-point Energies -838.363038 Eh
Sum of electronic and thermal Energies -838.347166 Eh
Sum of electronic and thermal Enthalpies -838.346222 Eh
Sum of electronic and thermal Free Energies -838.407609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9994 -5.7882 -0.7621 5.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3235 -121.6605 -120.4630 -3.3026 -10.8449 -8.6482

Report data Creative Commons License
This HTML file Creative Commons License