GENERAL INFO

Title: 000037925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 N 1 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: -816.019418390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4484 1.8283 0.0018 6.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3792 -90.9524 -99.3153 -8.9644 -0.0116 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -816.019418032 Eh
Zero-point correction 0.165268 Eh
Thermal correction to Energy 0.177896 Eh
Thermal correction to Enthalpy 0.178841 Eh
Thermal correction to Gibbs Free Energy 0.125447 Eh
Sum of electronic and zero-point Energies -815.854150 Eh
Sum of electronic and thermal Energies -815.841522 Eh
Sum of electronic and thermal Enthalpies -815.840577 Eh
Sum of electronic and thermal Free Energies -815.893971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4527 1.8131 0.0018 6.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5574 -90.8694 -99.3154 -8.7268 -0.0112 -0.0023

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