GENERAL INFO

Title: 000144879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 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: -766.395539292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3595 -0.0036 1.3323 3.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3938 -48.0483 -57.7192 0.0028 -2.6668 0.0449

JOB |

Energies

Energy Value Units
SCF Done: -766.395554576 Eh
Zero-point correction 0.091000 Eh
Thermal correction to Energy 0.097446 Eh
Thermal correction to Enthalpy 0.098390 Eh
Thermal correction to Gibbs Free Energy 0.059547 Eh
Sum of electronic and zero-point Energies -766.304555 Eh
Sum of electronic and thermal Energies -766.298109 Eh
Sum of electronic and thermal Enthalpies -766.297165 Eh
Sum of electronic and thermal Free Energies -766.336007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1950 0.0331 -1.6891 3.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8657 -48.0516 -58.5262 -0.0343 1.9118 0.2102

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