GENERAL INFO

Title: 000183702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 Cl 1 N 2
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: -880.311943863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0061 -1.0391 -1.9873 5.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7470 -75.6606 -69.8689 11.1646 -4.0062 -0.9624

JOB |

Energies

Energy Value Units
SCF Done: -880.311927315 Eh
Zero-point correction 0.175592 Eh
Thermal correction to Energy 0.186646 Eh
Thermal correction to Enthalpy 0.187590 Eh
Thermal correction to Gibbs Free Energy 0.138434 Eh
Sum of electronic and zero-point Energies -880.136335 Eh
Sum of electronic and thermal Energies -880.125281 Eh
Sum of electronic and thermal Enthalpies -880.124337 Eh
Sum of electronic and thermal Free Energies -880.173494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6411 1.7166 2.3662 5.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7926 -68.6065 -71.6183 -6.2290 1.1600 -2.2810

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