GENERAL INFO

Title: 000023714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 2 N 1 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: -1433.56177561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7178 -0.5316 0.3564 1.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9898 -89.5003 -91.6245 18.1814 2.2232 -1.1207

JOB |

Energies

Energy Value Units
SCF Done: -1433.56177077 Eh
Zero-point correction 0.136960 Eh
Thermal correction to Energy 0.150117 Eh
Thermal correction to Enthalpy 0.151061 Eh
Thermal correction to Gibbs Free Energy 0.095833 Eh
Sum of electronic and zero-point Energies -1433.424811 Eh
Sum of electronic and thermal Energies -1433.411654 Eh
Sum of electronic and thermal Enthalpies -1433.410710 Eh
Sum of electronic and thermal Free Energies -1433.465937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4446 1.0496 -0.4152 1.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9294 -76.0686 -91.6122 -20.5109 -1.4552 -1.0449

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