GENERAL INFO

Title: 000092314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 2 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: -1660.82620942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5908 0.4560 0.2391 5.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1204 -121.9494 -114.1752 -2.9710 -10.1227 -0.3443

JOB |

Energies

Energy Value Units
SCF Done: -1660.82618079 Eh
Zero-point correction 0.163400 Eh
Thermal correction to Energy 0.178935 Eh
Thermal correction to Enthalpy 0.179879 Eh
Thermal correction to Gibbs Free Energy 0.117240 Eh
Sum of electronic and zero-point Energies -1660.662780 Eh
Sum of electronic and thermal Energies -1660.647246 Eh
Sum of electronic and thermal Enthalpies -1660.646302 Eh
Sum of electronic and thermal Free Energies -1660.708941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5579 -0.7530 0.2490 5.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9836 -122.2350 -114.7077 -5.8196 9.8125 -0.6784

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