GENERAL INFO

Title: 000011855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 Cl 5
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: -2528.78145068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.1097 0.0000 1.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1398 -94.0180 -97.5923 0.0003 0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2528.78145068 Eh
Zero-point correction 0.050607 Eh
Thermal correction to Energy 0.061353 Eh
Thermal correction to Enthalpy 0.062297 Eh
Thermal correction to Gibbs Free Energy 0.012166 Eh
Sum of electronic and zero-point Energies -2528.730844 Eh
Sum of electronic and thermal Energies -2528.720098 Eh
Sum of electronic and thermal Enthalpies -2528.719154 Eh
Sum of electronic and thermal Free Energies -2528.769285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.1097 0.0000 1.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1398 -93.7231 -97.5923 -0.0001 0.0003 -0.0002

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