GENERAL INFO

Title: 000170224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 2 N 1 O 1
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: -1320.35455967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5054 -3.6040 0.2000 3.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6009 -74.9053 -78.1719 15.1894 -0.9522 0.4920

JOB |

Energies

Energy Value Units
SCF Done: -1320.35455167 Eh
Zero-point correction 0.126947 Eh
Thermal correction to Energy 0.138235 Eh
Thermal correction to Enthalpy 0.139179 Eh
Thermal correction to Gibbs Free Energy 0.089459 Eh
Sum of electronic and zero-point Energies -1320.227604 Eh
Sum of electronic and thermal Energies -1320.216317 Eh
Sum of electronic and thermal Enthalpies -1320.215373 Eh
Sum of electronic and thermal Free Energies -1320.265093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5696 3.8692 0.0039 3.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2806 -59.8024 -78.0895 7.6084 0.0118 0.0085

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