GENERAL INFO

Title: 000241582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6ClN
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: -822.660731808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8272 -0.0030 -3.3903 3.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2405 -56.1904 -68.6290 -0.0088 -10.5201 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -822.660734106 Eh
Zero-point correction 0.115163 Eh
Thermal correction to Energy 0.124134 Eh
Thermal correction to Enthalpy 0.125079 Eh
Thermal correction to Gibbs Free Energy 0.078668 Eh
Sum of electronic and zero-point Energies -822.545571 Eh
Sum of electronic and thermal Energies -822.536600 Eh
Sum of electronic and thermal Enthalpies -822.535656 Eh
Sum of electronic and thermal Free Energies -822.582066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5965 0.0036 -3.4384 3.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3464 -56.1908 -69.9374 -0.0125 13.0153 0.0090

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