GENERAL INFO

Title: 000030435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 2 O 4
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: -948.631527072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6225 -5.3532 0.0637 7.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9561 -116.9059 -112.5337 -11.3025 -3.8492 -8.1141

JOB |

Energies

Energy Value Units
SCF Done: -948.631525802 Eh
Zero-point correction 0.216570 Eh
Thermal correction to Energy 0.232249 Eh
Thermal correction to Enthalpy 0.233193 Eh
Thermal correction to Gibbs Free Energy 0.172179 Eh
Sum of electronic and zero-point Energies -948.414956 Eh
Sum of electronic and thermal Energies -948.399277 Eh
Sum of electronic and thermal Enthalpies -948.398333 Eh
Sum of electronic and thermal Free Energies -948.459347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6711 5.2990 -0.1787 7.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6921 -117.0371 -112.1956 11.0827 3.5026 -7.8102

Report data Creative Commons License
This HTML file Creative Commons License