GENERAL INFO

Title: 000018090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 2 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: -722.207704567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2056 -1.3712 -0.7110 10.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9935 -86.8338 -92.8833 4.7303 5.5694 3.9531

JOB |

Energies

Energy Value Units
SCF Done: -722.207728403 Eh
Zero-point correction 0.191298 Eh
Thermal correction to Energy 0.206905 Eh
Thermal correction to Enthalpy 0.207849 Eh
Thermal correction to Gibbs Free Energy 0.146061 Eh
Sum of electronic and zero-point Energies -722.016430 Eh
Sum of electronic and thermal Energies -722.000823 Eh
Sum of electronic and thermal Enthalpies -721.999879 Eh
Sum of electronic and thermal Free Energies -722.061667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3102 -0.4892 -0.1060 10.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1573 -86.5233 -94.7678 10.2983 -0.7817 -0.9003

Report data Creative Commons License
This HTML file Creative Commons License