GENERAL INFO

Title: 000012884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 1 O 2
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: -743.135278648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0857 -6.5162 1.0557 6.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0407 -105.4638 -97.7349 7.5212 -0.0569 5.7969

JOB |

Energies

Energy Value Units
SCF Done: -743.135276571 Eh
Zero-point correction 0.191680 Eh
Thermal correction to Energy 0.204501 Eh
Thermal correction to Enthalpy 0.205446 Eh
Thermal correction to Gibbs Free Energy 0.151745 Eh
Sum of electronic and zero-point Energies -742.943597 Eh
Sum of electronic and thermal Energies -742.930775 Eh
Sum of electronic and thermal Enthalpies -742.929831 Eh
Sum of electronic and thermal Free Energies -742.983532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1433 -6.5501 -0.7370 6.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1992 -105.7808 -97.1543 -7.8026 0.2477 -5.1948

Report data Creative Commons License
This HTML file Creative Commons License