GENERAL INFO

Title: 000140336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -880.816475817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0105 -2.2767 0.0000 3.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1799 -65.2590 -68.3286 -5.4787 0.0008 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -880.816435997 Eh
Zero-point correction 0.124184 Eh
Thermal correction to Energy 0.133660 Eh
Thermal correction to Enthalpy 0.134604 Eh
Thermal correction to Gibbs Free Energy 0.089318 Eh
Sum of electronic and zero-point Energies -880.692252 Eh
Sum of electronic and thermal Energies -880.682776 Eh
Sum of electronic and thermal Enthalpies -880.681832 Eh
Sum of electronic and thermal Free Energies -880.727118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8663 -2.3965 0.0000 3.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6761 -65.0258 -68.3281 -6.7173 0.0007 -0.0005

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