GENERAL INFO

Title: 000284638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7NO2
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: -665.831109373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1014 -3.4987 -0.0013 5.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9243 -72.4798 -88.3950 -1.8921 0.0059 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -665.831109371 Eh
Zero-point correction 0.158243 Eh
Thermal correction to Energy 0.168772 Eh
Thermal correction to Enthalpy 0.169716 Eh
Thermal correction to Gibbs Free Energy 0.121801 Eh
Sum of electronic and zero-point Energies -665.672866 Eh
Sum of electronic and thermal Energies -665.662337 Eh
Sum of electronic and thermal Enthalpies -665.661393 Eh
Sum of electronic and thermal Free Energies -665.709308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1273 -3.4681 -0.0013 5.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5529 -72.5900 -88.3950 -2.2363 0.0059 -0.0006

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