GENERAL INFO

Title: 000296003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7NO3
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: -740.953360096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4909 -2.4073 -0.0001 2.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6849 -97.2730 -94.0444 -5.9779 -0.0007 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -740.953362483 Eh
Zero-point correction 0.161236 Eh
Thermal correction to Energy 0.173114 Eh
Thermal correction to Enthalpy 0.174059 Eh
Thermal correction to Gibbs Free Energy 0.122297 Eh
Sum of electronic and zero-point Energies -740.792126 Eh
Sum of electronic and thermal Energies -740.780248 Eh
Sum of electronic and thermal Enthalpies -740.779304 Eh
Sum of electronic and thermal Free Energies -740.831065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5178 -2.4016 -0.0001 2.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8471 -97.0603 -94.0443 -6.4664 -0.0007 -0.0013

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