GENERAL INFO

Title: 000072810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 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: -719.888171728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.8657 -0.0012 2.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6698 -111.3668 -91.0452 -0.0006 -0.0071 0.0065

JOB |

Energies

Energy Value Units
SCF Done: -719.888171729 Eh
Zero-point correction 0.151476 Eh
Thermal correction to Energy 0.162869 Eh
Thermal correction to Enthalpy 0.163814 Eh
Thermal correction to Gibbs Free Energy 0.113239 Eh
Sum of electronic and zero-point Energies -719.736696 Eh
Sum of electronic and thermal Energies -719.725302 Eh
Sum of electronic and thermal Enthalpies -719.724358 Eh
Sum of electronic and thermal Free Energies -719.774933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.8657 -0.0012 2.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6698 -111.2533 -91.0452 0.0000 0.0071 -0.0063

Report data Creative Commons License
This HTML file Creative Commons License