GENERAL INFO

Title: 000074191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42500
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: -841.553302584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4589 -1.9801 2.0024 3.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3690 -53.3596 -58.7332 -3.6072 4.0943 2.0993

JOB |

Energies

Energy Value Units
SCF Done: -841.553294857 Eh
Zero-point correction 0.095993 Eh
Thermal correction to Energy 0.104332 Eh
Thermal correction to Enthalpy 0.105276 Eh
Thermal correction to Gibbs Free Energy 0.061348 Eh
Sum of electronic and zero-point Energies -841.457302 Eh
Sum of electronic and thermal Energies -841.448963 Eh
Sum of electronic and thermal Enthalpies -841.448019 Eh
Sum of electronic and thermal Free Energies -841.491947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1923 2.3713 1.8830 3.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2015 -52.8158 -57.6539 -1.6510 -2.3545 -1.8452

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