GENERAL INFO

Title: 000104644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 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: -822.696752482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7316 0.1414 -0.0001 1.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5823 -56.9949 -70.0099 6.2902 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -822.696750791 Eh
Zero-point correction 0.118310 Eh
Thermal correction to Energy 0.125905 Eh
Thermal correction to Enthalpy 0.126849 Eh
Thermal correction to Gibbs Free Energy 0.085672 Eh
Sum of electronic and zero-point Energies -822.578441 Eh
Sum of electronic and thermal Energies -822.570846 Eh
Sum of electronic and thermal Enthalpies -822.569902 Eh
Sum of electronic and thermal Free Energies -822.611079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3911 -1.0407 0.0001 1.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1092 -51.8065 -70.0093 -2.6235 0.0002 -0.0002

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