GENERAL INFO

Title: 000029858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -933.747704491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6627 4.1916 0.0002 4.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3724 -60.3108 -71.2655 -6.4332 0.0000 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -933.747717051 Eh
Zero-point correction 0.098071 Eh
Thermal correction to Energy 0.106435 Eh
Thermal correction to Enthalpy 0.107379 Eh
Thermal correction to Gibbs Free Energy 0.064179 Eh
Sum of electronic and zero-point Energies -933.649646 Eh
Sum of electronic and thermal Energies -933.641282 Eh
Sum of electronic and thermal Enthalpies -933.640338 Eh
Sum of electronic and thermal Free Energies -933.683538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3320 4.3081 0.0002 4.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2430 -60.9113 -71.2658 -9.9485 -0.0001 0.0009

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