GENERAL INFO

Title: 000136724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -654.409666451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3875 -0.1890 -0.1244 2.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1384 -40.5320 -43.7158 -0.1769 0.0248 0.0977

JOB |

Energies

Energy Value Units
SCF Done: -654.409665613 Eh
Zero-point correction 0.105598 Eh
Thermal correction to Energy 0.111474 Eh
Thermal correction to Enthalpy 0.112418 Eh
Thermal correction to Gibbs Free Energy 0.075574 Eh
Sum of electronic and zero-point Energies -654.304067 Eh
Sum of electronic and thermal Energies -654.298191 Eh
Sum of electronic and thermal Enthalpies -654.297247 Eh
Sum of electronic and thermal Free Energies -654.334092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3876 -0.1817 0.1322 2.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3037 -40.5400 -43.7153 0.1515 0.0743 -0.0870

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