GENERAL INFO

Title: 000137498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -616.360263762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2411 2.0800 0.0006 2.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3098 -38.6064 -39.4168 1.2816 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -616.360303861 Eh
Zero-point correction 0.097159 Eh
Thermal correction to Energy 0.103693 Eh
Thermal correction to Enthalpy 0.104637 Eh
Thermal correction to Gibbs Free Energy 0.066886 Eh
Sum of electronic and zero-point Energies -616.263145 Eh
Sum of electronic and thermal Energies -616.256611 Eh
Sum of electronic and thermal Enthalpies -616.255666 Eh
Sum of electronic and thermal Free Energies -616.293418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6535 1.9893 0.0000 2.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7702 -36.7975 -39.4171 1.5080 -0.0001 0.0000

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