GENERAL INFO

Title: 000069983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49480
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: -821.665652239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1233 0.9620 0.7252 3.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8787 -50.4347 -63.0226 0.0968 -3.6510 -2.9196

JOB |

Energies

Energy Value Units
SCF Done: -821.665667037 Eh
Zero-point correction 0.108518 Eh
Thermal correction to Energy 0.116850 Eh
Thermal correction to Enthalpy 0.117794 Eh
Thermal correction to Gibbs Free Energy 0.074885 Eh
Sum of electronic and zero-point Energies -821.557149 Eh
Sum of electronic and thermal Energies -821.548817 Eh
Sum of electronic and thermal Enthalpies -821.547873 Eh
Sum of electronic and thermal Free Energies -821.590782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1785 0.8385 0.6312 3.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5405 -50.4424 -63.2143 -0.5120 -3.5503 -3.1422

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