GENERAL INFO

Title: 000236730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136172
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: -1397.68829208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0113 -0.0019 0.0098 0.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5236 -92.9994 -92.1902 7.9151 -0.9379 1.2059

JOB |

Energies

Energy Value Units
SCF Done: -1397.68828526 Eh
Zero-point correction 0.161466 Eh
Thermal correction to Energy 0.174502 Eh
Thermal correction to Enthalpy 0.175446 Eh
Thermal correction to Gibbs Free Energy 0.120007 Eh
Sum of electronic and zero-point Energies -1397.526819 Eh
Sum of electronic and thermal Energies -1397.513783 Eh
Sum of electronic and thermal Enthalpies -1397.512839 Eh
Sum of electronic and thermal Free Energies -1397.568278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0103 -0.0034 0.0103 0.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0120 -94.8855 -91.8175 7.0922 0.0280 0.0422

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