GENERAL INFO

Title: 000007265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 1 N 1 O 1
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: -821.722369040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5580 -2.6626 0.0848 3.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6608 -48.9723 -60.5588 9.6408 -0.7745 -0.1837

JOB |

Energies

Energy Value Units
SCF Done: -821.722357189 Eh
Zero-point correction 0.109125 Eh
Thermal correction to Energy 0.117426 Eh
Thermal correction to Enthalpy 0.118370 Eh
Thermal correction to Gibbs Free Energy 0.075721 Eh
Sum of electronic and zero-point Energies -821.613232 Eh
Sum of electronic and thermal Energies -821.604931 Eh
Sum of electronic and thermal Enthalpies -821.603987 Eh
Sum of electronic and thermal Free Energies -821.646636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4850 -2.7053 0.0206 3.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2539 -48.8446 -60.5328 9.9564 -0.0787 -0.0154

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