GENERAL INFO

Title: 000001731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 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: -841.577977130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4987 -0.6493 0.0002 0.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0866 -54.3699 -62.2363 -4.2614 0.0004 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -841.577999286 Eh
Zero-point correction 0.096366 Eh
Thermal correction to Energy 0.104360 Eh
Thermal correction to Enthalpy 0.105305 Eh
Thermal correction to Gibbs Free Energy 0.063619 Eh
Sum of electronic and zero-point Energies -841.481633 Eh
Sum of electronic and thermal Energies -841.473639 Eh
Sum of electronic and thermal Enthalpies -841.472695 Eh
Sum of electronic and thermal Free Energies -841.514380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5621 0.5953 0.0002 0.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7940 -55.2153 -62.2359 -4.5810 -0.0007 0.0014

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