GENERAL INFO

Title: 000054884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1508.71576943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9635 -1.4099 1.9432 2.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1373 -94.5310 -97.2308 8.3503 -2.7723 -2.4641

JOB |

Energies

Energy Value Units
SCF Done: -1508.71578448 Eh
Zero-point correction 0.141193 Eh
Thermal correction to Energy 0.155038 Eh
Thermal correction to Enthalpy 0.155982 Eh
Thermal correction to Gibbs Free Energy 0.099018 Eh
Sum of electronic and zero-point Energies -1508.574592 Eh
Sum of electronic and thermal Energies -1508.560747 Eh
Sum of electronic and thermal Enthalpies -1508.559802 Eh
Sum of electronic and thermal Free Energies -1508.616767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6156 2.3444 0.9031 2.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6553 -96.0807 -98.8846 7.2370 -0.5783 0.5913

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