GENERAL INFO

Title: 000137029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 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: -767.316569932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3713 0.0001 0.0000 1.3713

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2827 -52.5599 -62.5236 0.0004 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -767.316569931 Eh
Zero-point correction 0.099233 Eh
Thermal correction to Energy 0.107029 Eh
Thermal correction to Enthalpy 0.107973 Eh
Thermal correction to Gibbs Free Energy 0.065668 Eh
Sum of electronic and zero-point Energies -767.217337 Eh
Sum of electronic and thermal Energies -767.209541 Eh
Sum of electronic and thermal Enthalpies -767.208596 Eh
Sum of electronic and thermal Free Energies -767.250902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3713 0.0001 0.0000 1.3713

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7526 -52.5599 -62.5236 0.0004 -0.0002 -0.0001

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