GENERAL INFO

Title: 000008491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8663
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: -934.848084593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7246 -2.4050 -0.0002 5.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0749 -68.0351 -70.8917 3.0339 0.0007 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -934.848084567 Eh
Zero-point correction 0.117653 Eh
Thermal correction to Energy 0.127627 Eh
Thermal correction to Enthalpy 0.128571 Eh
Thermal correction to Gibbs Free Energy 0.081362 Eh
Sum of electronic and zero-point Energies -934.730432 Eh
Sum of electronic and thermal Energies -934.720457 Eh
Sum of electronic and thermal Enthalpies -934.719513 Eh
Sum of electronic and thermal Free Energies -934.766723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3540 3.0252 0.0002 5.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1688 -66.3564 -70.8921 -1.2139 -0.0003 0.0005

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