GENERAL INFO

Title: 000086966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Cl 1 N 1 O 3
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: -1163.53240347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3949 0.0021 -0.8841 6.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9991 -106.5058 -101.0244 -0.0623 -3.2930 0.0076

JOB |

Energies

Energy Value Units
SCF Done: -1163.53239280 Eh
Zero-point correction 0.168651 Eh
Thermal correction to Energy 0.182806 Eh
Thermal correction to Enthalpy 0.183750 Eh
Thermal correction to Gibbs Free Energy 0.124338 Eh
Sum of electronic and zero-point Energies -1163.363742 Eh
Sum of electronic and thermal Energies -1163.349587 Eh
Sum of electronic and thermal Enthalpies -1163.348642 Eh
Sum of electronic and thermal Free Energies -1163.408055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3216 -0.0162 1.3103 6.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1073 -106.5051 -100.8572 0.0589 -3.2623 -0.0099

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