GENERAL INFO

Title: 000296346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl2NO2
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: -1472.80239749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6440 0.0019 -1.6462 1.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5278 -96.3652 -100.8232 -0.0067 4.4081 0.0070

JOB |

Energies

Energy Value Units
SCF Done: -1472.80239347 Eh
Zero-point correction 0.163805 Eh
Thermal correction to Energy 0.177650 Eh
Thermal correction to Enthalpy 0.178594 Eh
Thermal correction to Gibbs Free Energy 0.121436 Eh
Sum of electronic and zero-point Energies -1472.638588 Eh
Sum of electronic and thermal Energies -1472.624743 Eh
Sum of electronic and thermal Enthalpies -1472.623799 Eh
Sum of electronic and thermal Free Energies -1472.680958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6283 0.0009 -1.6522 1.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6990 -96.3654 -100.7992 -0.0178 4.6212 0.0021

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