GENERAL INFO

Title: 000142742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76136
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: -822.671184304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1890 -0.8173 -0.0002 2.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1511 -54.7711 -66.8262 3.8429 -0.0001 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -822.671174418 Eh
Zero-point correction 0.114455 Eh
Thermal correction to Energy 0.123797 Eh
Thermal correction to Enthalpy 0.124741 Eh
Thermal correction to Gibbs Free Energy 0.078979 Eh
Sum of electronic and zero-point Energies -822.556719 Eh
Sum of electronic and thermal Energies -822.547377 Eh
Sum of electronic and thermal Enthalpies -822.546433 Eh
Sum of electronic and thermal Free Energies -822.592195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1558 0.9007 0.0002 2.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8621 -55.2451 -66.8263 -5.5493 -0.0001 0.0008

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