GENERAL INFO

Title: 000128759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 2 N 1
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: -1322.50859587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9215 -2.0482 -0.7908 4.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9988 -77.8146 -86.5002 0.3527 0.0257 -1.3991

JOB |

Energies

Energy Value Units
SCF Done: -1322.50860114 Eh
Zero-point correction 0.158703 Eh
Thermal correction to Energy 0.169828 Eh
Thermal correction to Enthalpy 0.170772 Eh
Thermal correction to Gibbs Free Energy 0.121345 Eh
Sum of electronic and zero-point Energies -1322.349898 Eh
Sum of electronic and thermal Energies -1322.338773 Eh
Sum of electronic and thermal Enthalpies -1322.337829 Eh
Sum of electronic and thermal Free Energies -1322.387257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0423 -1.8752 -0.5837 4.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5926 -77.3372 -86.3390 -1.1877 -0.1683 -1.5054

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