GENERAL INFO

Title: 000249708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153131
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: -1397.68745658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5070 -2.5906 0.2901 3.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8988 -88.7846 -91.7768 -2.4434 0.3113 -0.2262

JOB |

Energies

Energy Value Units
SCF Done: -1397.68745674 Eh
Zero-point correction 0.161499 Eh
Thermal correction to Energy 0.174429 Eh
Thermal correction to Enthalpy 0.175373 Eh
Thermal correction to Gibbs Free Energy 0.120382 Eh
Sum of electronic and zero-point Energies -1397.525957 Eh
Sum of electronic and thermal Energies -1397.513028 Eh
Sum of electronic and thermal Enthalpies -1397.512084 Eh
Sum of electronic and thermal Free Energies -1397.567075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0204 2.2323 0.0148 3.0109

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5628 -89.2737 -91.7857 1.3060 -0.0610 0.0998

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