GENERAL INFO

Title: 000081123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50191
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: -1008.77234787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0563 2.2768 -0.0520 3.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5018 -82.1866 -74.5513 5.9456 0.7381 1.7257

JOB |

Energies

Energy Value Units
SCF Done: -1008.77238231 Eh
Zero-point correction 0.098648 Eh
Thermal correction to Energy 0.109102 Eh
Thermal correction to Enthalpy 0.110046 Eh
Thermal correction to Gibbs Free Energy 0.061039 Eh
Sum of electronic and zero-point Energies -1008.673734 Eh
Sum of electronic and thermal Energies -1008.663281 Eh
Sum of electronic and thermal Enthalpies -1008.662337 Eh
Sum of electronic and thermal Free Energies -1008.711343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7631 -2.5966 -0.3920 3.8119

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0008 -80.5746 -74.9143 4.7664 -1.1420 -1.9749

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