GENERAL INFO

Title: 000123478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -934.835353065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6740 0.4675 0.0377 6.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4217 -69.0713 -70.9384 -1.6451 -0.3304 -0.0155

JOB |

Energies

Energy Value Units
SCF Done: -934.835344502 Eh
Zero-point correction 0.116992 Eh
Thermal correction to Energy 0.125476 Eh
Thermal correction to Enthalpy 0.126420 Eh
Thermal correction to Gibbs Free Energy 0.082799 Eh
Sum of electronic and zero-point Energies -934.718352 Eh
Sum of electronic and thermal Energies -934.709869 Eh
Sum of electronic and thermal Enthalpies -934.708925 Eh
Sum of electronic and thermal Free Energies -934.752546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6900 0.0269 0.0612 6.6903

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7765 -69.3511 -70.9357 -3.6639 0.3241 0.0207

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