GENERAL INFO

Title: 000059909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37434
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: -740.882816963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5410 -1.2870 -0.0008 6.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9973 -79.6972 -94.0232 -2.3088 -0.0047 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -740.882812450 Eh
Zero-point correction 0.161924 Eh
Thermal correction to Energy 0.173404 Eh
Thermal correction to Enthalpy 0.174349 Eh
Thermal correction to Gibbs Free Energy 0.123982 Eh
Sum of electronic and zero-point Energies -740.720889 Eh
Sum of electronic and thermal Energies -740.709408 Eh
Sum of electronic and thermal Enthalpies -740.708464 Eh
Sum of electronic and thermal Free Energies -740.758831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5316 -1.3343 -0.0008 6.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7505 -79.7263 -94.0232 -2.3468 -0.0046 -0.0002

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