GENERAL INFO

Title: 000007931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5711
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: -730.545144706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4040 0.7029 0.0579 2.5053

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5554 -48.5545 -57.6505 3.3679 -0.0911 -0.0158

JOB |

Energies

Energy Value Units
SCF Done: -730.545151151 Eh
Zero-point correction 0.116017 Eh
Thermal correction to Energy 0.122710 Eh
Thermal correction to Enthalpy 0.123654 Eh
Thermal correction to Gibbs Free Energy 0.084609 Eh
Sum of electronic and zero-point Energies -730.429134 Eh
Sum of electronic and thermal Energies -730.422441 Eh
Sum of electronic and thermal Enthalpies -730.421497 Eh
Sum of electronic and thermal Free Energies -730.460542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4722 0.3976 0.0631 2.5048

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5070 -47.6909 -57.6498 2.1629 -0.1265 -0.0363

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