GENERAL INFO

Title: 000080990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50292
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: -741.021809034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5195 2.4742 0.0009 11.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7273 -87.7997 -93.7225 4.5360 0.0034 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -741.021810053 Eh
Zero-point correction 0.163263 Eh
Thermal correction to Energy 0.175154 Eh
Thermal correction to Enthalpy 0.176098 Eh
Thermal correction to Gibbs Free Energy 0.125497 Eh
Sum of electronic and zero-point Energies -740.858547 Eh
Sum of electronic and thermal Energies -740.846656 Eh
Sum of electronic and thermal Enthalpies -740.845712 Eh
Sum of electronic and thermal Free Energies -740.896313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5045 2.5428 0.0009 11.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1058 -87.8089 -93.7225 4.4814 0.0031 0.0000

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