GENERAL INFO

Title: 000153205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 N 1 O 3
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: -740.883154305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5010 -2.8426 0.0002 7.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3179 -81.8357 -94.0351 -9.0216 0.0025 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -740.883147900 Eh
Zero-point correction 0.162191 Eh
Thermal correction to Energy 0.173728 Eh
Thermal correction to Enthalpy 0.174673 Eh
Thermal correction to Gibbs Free Energy 0.124024 Eh
Sum of electronic and zero-point Energies -740.720956 Eh
Sum of electronic and thermal Energies -740.709419 Eh
Sum of electronic and thermal Enthalpies -740.708475 Eh
Sum of electronic and thermal Free Energies -740.759124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4818 2.8862 -0.0002 7.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0026 -81.8089 -94.0350 8.7253 -0.0019 0.0015

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