GENERAL INFO

Title: 000031744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -681.762356307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0556 -0.1206 0.0153 1.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2922 -71.5504 -86.9270 -12.6558 -0.0499 -0.0094

JOB |

Energies

Energy Value Units
SCF Done: -681.762355633 Eh
Zero-point correction 0.144503 Eh
Thermal correction to Energy 0.155116 Eh
Thermal correction to Enthalpy 0.156060 Eh
Thermal correction to Gibbs Free Energy 0.107741 Eh
Sum of electronic and zero-point Energies -681.617853 Eh
Sum of electronic and thermal Energies -681.607240 Eh
Sum of electronic and thermal Enthalpies -681.606296 Eh
Sum of electronic and thermal Free Energies -681.654615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0562 0.1148 -0.0151 1.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8973 -71.6911 -86.9270 12.9171 0.0407 -0.0089

Report data Creative Commons License
This HTML file Creative Commons License