GENERAL INFO

Title: 000244465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149212
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: -1397.67922492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8141 -1.8125 0.2602 3.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7502 -89.0587 -93.9853 -0.3185 -2.4345 -1.1631

JOB |

Energies

Energy Value Units
SCF Done: -1397.67922874 Eh
Zero-point correction 0.161296 Eh
Thermal correction to Energy 0.174436 Eh
Thermal correction to Enthalpy 0.175380 Eh
Thermal correction to Gibbs Free Energy 0.118196 Eh
Sum of electronic and zero-point Energies -1397.517933 Eh
Sum of electronic and thermal Energies -1397.504792 Eh
Sum of electronic and thermal Enthalpies -1397.503848 Eh
Sum of electronic and thermal Free Energies -1397.561033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4814 -2.2598 0.0785 3.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1921 -90.1783 -94.1301 1.2221 -2.4971 -0.9450

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