GENERAL INFO

Title: 000012245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6521
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: -656.832581608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7267 -2.3764 -0.6826 2.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6512 -48.1407 -45.1235 -3.7385 -0.8454 -0.1433

JOB |

Energies

Energy Value Units
SCF Done: -656.832592794 Eh
Zero-point correction 0.148756 Eh
Thermal correction to Energy 0.156925 Eh
Thermal correction to Enthalpy 0.157870 Eh
Thermal correction to Gibbs Free Energy 0.115881 Eh
Sum of electronic and zero-point Energies -656.683836 Eh
Sum of electronic and thermal Energies -656.675667 Eh
Sum of electronic and thermal Enthalpies -656.674723 Eh
Sum of electronic and thermal Free Energies -656.716712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0274 2.3123 0.4900 2.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1590 -46.3105 -45.0620 3.1418 0.3628 0.3974

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