GENERAL INFO

Title: 000137106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71260
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: -730.465525203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6619 -0.0949 0.0000 2.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7144 -52.8442 -48.6715 2.9621 0.0001 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -730.465524950 Eh
Zero-point correction 0.116661 Eh
Thermal correction to Energy 0.122889 Eh
Thermal correction to Enthalpy 0.123833 Eh
Thermal correction to Gibbs Free Energy 0.086125 Eh
Sum of electronic and zero-point Energies -730.348864 Eh
Sum of electronic and thermal Energies -730.342636 Eh
Sum of electronic and thermal Enthalpies -730.341692 Eh
Sum of electronic and thermal Free Energies -730.379400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6330 -0.4033 0.0000 2.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5213 -52.0433 -48.6714 -1.5105 -0.0002 -0.0005

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