GENERAL INFO

Title: 000011875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6859
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: -1008.78791404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7052 2.1822 0.1587 7.0531

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1415 -76.9743 -78.7070 -2.3913 0.7020 0.7247

JOB |

Energies

Energy Value Units
SCF Done: -1008.78790168 Eh
Zero-point correction 0.099226 Eh
Thermal correction to Energy 0.109570 Eh
Thermal correction to Enthalpy 0.110514 Eh
Thermal correction to Gibbs Free Energy 0.061853 Eh
Sum of electronic and zero-point Energies -1008.688675 Eh
Sum of electronic and thermal Energies -1008.678332 Eh
Sum of electronic and thermal Enthalpies -1008.677387 Eh
Sum of electronic and thermal Free Energies -1008.726049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9499 -3.7000 -0.8112 7.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0015 -75.7604 -79.0329 3.8950 -0.8944 0.3944

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