GENERAL INFO

Title: 000076036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -1394.33974036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3268 0.9240 -0.0435 1.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6797 -79.7748 -85.1901 5.7714 0.2484 0.1544

JOB |

Energies

Energy Value Units
SCF Done: -1394.33974995 Eh
Zero-point correction 0.110413 Eh
Thermal correction to Energy 0.121313 Eh
Thermal correction to Enthalpy 0.122258 Eh
Thermal correction to Gibbs Free Energy 0.073022 Eh
Sum of electronic and zero-point Energies -1394.229337 Eh
Sum of electronic and thermal Energies -1394.218437 Eh
Sum of electronic and thermal Enthalpies -1394.217492 Eh
Sum of electronic and thermal Free Energies -1394.266728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5194 0.5550 0.0083 1.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5368 -77.0352 -85.2007 -5.0269 0.0242 0.0032

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