GENERAL INFO

Title: 000012956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -656.829775194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3708 -0.9251 0.0232 2.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6881 -44.5071 -45.7510 -0.6513 0.0459 -0.0067

JOB |

Energies

Energy Value Units
SCF Done: -656.829772969 Eh
Zero-point correction 0.148064 Eh
Thermal correction to Energy 0.156205 Eh
Thermal correction to Enthalpy 0.157149 Eh
Thermal correction to Gibbs Free Energy 0.115992 Eh
Sum of electronic and zero-point Energies -656.681709 Eh
Sum of electronic and thermal Energies -656.673568 Eh
Sum of electronic and thermal Enthalpies -656.672624 Eh
Sum of electronic and thermal Free Energies -656.713781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4038 0.8356 -0.0023 2.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1514 -44.4490 -45.7508 0.0785 0.0000 -0.0033

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