GENERAL INFO

Title: 000269297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O2
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: -798.442754392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8081 1.2812 -0.0005 6.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5722 -106.6886 -102.1144 -6.8741 0.0025 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -798.442754419 Eh
Zero-point correction 0.209527 Eh
Thermal correction to Energy 0.222537 Eh
Thermal correction to Enthalpy 0.223481 Eh
Thermal correction to Gibbs Free Energy 0.170194 Eh
Sum of electronic and zero-point Energies -798.233227 Eh
Sum of electronic and thermal Energies -798.220218 Eh
Sum of electronic and thermal Enthalpies -798.219273 Eh
Sum of electronic and thermal Free Energies -798.272561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7937 -1.3557 0.0005 6.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7868 -106.8715 -102.1145 6.7611 -0.0027 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License