GENERAL INFO

Title: 000042141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -879.168377392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5358 1.0871 1.2851 5.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5129 -64.3469 -73.9118 -6.2880 -4.3173 2.6674

JOB |

Energies

Energy Value Units
SCF Done: -879.168373693 Eh
Zero-point correction 0.153750 Eh
Thermal correction to Energy 0.164863 Eh
Thermal correction to Enthalpy 0.165807 Eh
Thermal correction to Gibbs Free Energy 0.116417 Eh
Sum of electronic and zero-point Energies -879.014624 Eh
Sum of electronic and thermal Energies -879.003511 Eh
Sum of electronic and thermal Enthalpies -879.002567 Eh
Sum of electronic and thermal Free Energies -879.051957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5791 -1.1701 0.9930 5.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5160 -63.9629 -74.7175 -7.2124 3.1353 -1.3022

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