GENERAL INFO

Title: 000284162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl2NO
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: -1397.68837120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7129 1.6030 0.0011 2.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1094 -91.3436 -91.8766 -10.0207 -0.0074 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1397.68838791 Eh
Zero-point correction 0.160115 Eh
Thermal correction to Energy 0.172842 Eh
Thermal correction to Enthalpy 0.173786 Eh
Thermal correction to Gibbs Free Energy 0.119965 Eh
Sum of electronic and zero-point Energies -1397.528273 Eh
Sum of electronic and thermal Energies -1397.515546 Eh
Sum of electronic and thermal Enthalpies -1397.514602 Eh
Sum of electronic and thermal Free Energies -1397.568423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8534 1.4382 0.0002 2.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5283 -93.7873 -91.8770 -9.1633 -0.0011 -0.0001

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