GENERAL INFO

Title: 000055064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -692.391159874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4229 -1.9182 1.0131 2.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2192 -50.8316 -48.7090 -3.4093 0.4863 3.1114

JOB |

Energies

Energy Value Units
SCF Done: -692.391149209 Eh
Zero-point correction 0.106231 Eh
Thermal correction to Energy 0.114519 Eh
Thermal correction to Enthalpy 0.115463 Eh
Thermal correction to Gibbs Free Energy 0.072300 Eh
Sum of electronic and zero-point Energies -692.284918 Eh
Sum of electronic and thermal Energies -692.276630 Eh
Sum of electronic and thermal Enthalpies -692.275686 Eh
Sum of electronic and thermal Free Energies -692.318849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4524 -2.1484 0.2556 2.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0392 -51.4444 -46.8593 -3.3993 -0.6071 1.0958

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