GENERAL INFO

Title: 000008495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 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: -1008.80097012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5912 4.5952 -0.0003 4.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8207 -72.8426 -74.5292 -0.1215 -0.0017 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1008.80098169 Eh
Zero-point correction 0.099872 Eh
Thermal correction to Energy 0.110091 Eh
Thermal correction to Enthalpy 0.111035 Eh
Thermal correction to Gibbs Free Energy 0.062158 Eh
Sum of electronic and zero-point Energies -1008.701110 Eh
Sum of electronic and thermal Energies -1008.690891 Eh
Sum of electronic and thermal Enthalpies -1008.689946 Eh
Sum of electronic and thermal Free Energies -1008.738823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6928 4.5809 0.0003 4.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3125 -72.8232 -74.5292 -1.0286 -0.0018 0.0003

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