GENERAL INFO

Title: 000013655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 1 N 2 O 2
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: -987.696795271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6740 4.3387 -0.0007 4.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5673 -72.7241 -74.1696 2.1510 0.0065 -0.0059

JOB |

Energies

Energy Value Units
SCF Done: -987.696822700 Eh
Zero-point correction 0.088377 Eh
Thermal correction to Energy 0.097637 Eh
Thermal correction to Enthalpy 0.098582 Eh
Thermal correction to Gibbs Free Energy 0.052871 Eh
Sum of electronic and zero-point Energies -987.608446 Eh
Sum of electronic and thermal Energies -987.599185 Eh
Sum of electronic and thermal Enthalpies -987.598241 Eh
Sum of electronic and thermal Free Energies -987.643952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0140 -4.3911 0.0005 4.3911

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6092 -73.7588 -74.1703 -0.1484 -0.0083 0.0044

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