GENERAL INFO

Title: 000035729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 N 1 O 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: -972.952752088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2380 0.0418 -0.0001 2.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6881 -73.1771 -77.3362 -11.9799 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -972.952766665 Eh
Zero-point correction 0.124517 Eh
Thermal correction to Energy 0.134707 Eh
Thermal correction to Enthalpy 0.135651 Eh
Thermal correction to Gibbs Free Energy 0.088128 Eh
Sum of electronic and zero-point Energies -972.828250 Eh
Sum of electronic and thermal Energies -972.818060 Eh
Sum of electronic and thermal Enthalpies -972.817115 Eh
Sum of electronic and thermal Free Energies -972.864639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2313 -0.1776 0.0001 2.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8105 -71.7505 -77.3362 11.9608 -0.0002 -0.0001

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