GENERAL INFO

Title: 000007503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 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: -730.545526519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1050 0.0000 -1.6742 2.6896

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3879 -47.9421 -57.0890 0.0000 -6.6168 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -730.545532119 Eh
Zero-point correction 0.117508 Eh
Thermal correction to Energy 0.124575 Eh
Thermal correction to Enthalpy 0.125520 Eh
Thermal correction to Gibbs Free Energy 0.084846 Eh
Sum of electronic and zero-point Energies -730.428024 Eh
Sum of electronic and thermal Energies -730.420957 Eh
Sum of electronic and thermal Enthalpies -730.420013 Eh
Sum of electronic and thermal Free Energies -730.460686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2206 0.0000 1.5176 2.6896

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1464 -47.9417 -55.9039 -0.0001 5.6805 0.0000

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