GENERAL INFO

Title: 000264835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167091
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: -798.363958971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0004 -7.3607 7.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9746 -98.0919 -119.3195 13.1295 -0.0012 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -798.363955323 Eh
Zero-point correction 0.206532 Eh
Thermal correction to Energy 0.220535 Eh
Thermal correction to Enthalpy 0.221480 Eh
Thermal correction to Gibbs Free Energy 0.165632 Eh
Sum of electronic and zero-point Energies -798.157424 Eh
Sum of electronic and thermal Energies -798.143420 Eh
Sum of electronic and thermal Enthalpies -798.142476 Eh
Sum of electronic and thermal Free Energies -798.198323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0004 -7.3607 7.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4922 -98.5740 -112.1168 12.9520 -0.0012 -0.0004

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