GENERAL INFO

Title: 000001720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -721.188177554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3864 1.8018 0.0063 8.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6481 -93.5561 -95.5604 -0.5011 -0.0294 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -721.188180794 Eh
Zero-point correction 0.177124 Eh
Thermal correction to Energy 0.188947 Eh
Thermal correction to Enthalpy 0.189892 Eh
Thermal correction to Gibbs Free Energy 0.139630 Eh
Sum of electronic and zero-point Energies -721.011057 Eh
Sum of electronic and thermal Energies -720.999233 Eh
Sum of electronic and thermal Enthalpies -720.998289 Eh
Sum of electronic and thermal Free Energies -721.048551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4081 1.6980 0.0063 8.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8900 -93.5319 -95.5605 -0.3508 -0.0290 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License