GENERAL INFO

Title: 000032842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19298
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: -1433.57192586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0848 -2.6391 -0.0004 4.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8011 -92.9180 -91.0145 5.0271 -0.0002 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1433.57191732 Eh
Zero-point correction 0.137480 Eh
Thermal correction to Energy 0.150360 Eh
Thermal correction to Enthalpy 0.151304 Eh
Thermal correction to Gibbs Free Energy 0.096417 Eh
Sum of electronic and zero-point Energies -1433.434437 Eh
Sum of electronic and thermal Energies -1433.421557 Eh
Sum of electronic and thermal Enthalpies -1433.420613 Eh
Sum of electronic and thermal Free Energies -1433.475500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0297 -2.7023 -0.0004 4.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8137 -92.3117 -91.0144 6.5364 -0.0001 0.0004

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