GENERAL INFO

Title: 000037879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25246
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: -934.941517052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1922 2.9729 0.0781 5.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2008 -61.7820 -73.7369 4.7295 -0.4035 -0.7384

JOB |

Energies

Energy Value Units
SCF Done: -934.941535194 Eh
Zero-point correction 0.119054 Eh
Thermal correction to Energy 0.129232 Eh
Thermal correction to Enthalpy 0.130176 Eh
Thermal correction to Gibbs Free Energy 0.082408 Eh
Sum of electronic and zero-point Energies -934.822481 Eh
Sum of electronic and thermal Energies -934.812304 Eh
Sum of electronic and thermal Enthalpies -934.811359 Eh
Sum of electronic and thermal Free Energies -934.859127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8623 1.1980 0.0017 5.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2994 -58.3851 -73.7744 3.0283 -0.0189 0.0031

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