GENERAL INFO

Title: 000268123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6ClNO
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: -897.836746734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6168 -2.0608 0.0326 4.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9637 -66.1041 -71.8058 -3.2368 -0.3322 0.7323

JOB |

Energies

Energy Value Units
SCF Done: -897.836674020 Eh
Zero-point correction 0.119020 Eh
Thermal correction to Energy 0.129300 Eh
Thermal correction to Enthalpy 0.130244 Eh
Thermal correction to Gibbs Free Energy 0.082356 Eh
Sum of electronic and zero-point Energies -897.717654 Eh
Sum of electronic and thermal Energies -897.707374 Eh
Sum of electronic and thermal Enthalpies -897.706430 Eh
Sum of electronic and thermal Free Energies -897.754318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1499 0.3323 0.0011 4.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1326 -64.8087 -71.9043 -1.7889 -0.0075 -0.0055

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