GENERAL INFO

Title: 000137471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -655.609908771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2739 2.3431 -0.1288 2.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3163 -47.7222 -42.4733 3.1881 -0.3580 1.4036

JOB |

Energies

Energy Value Units
SCF Done: -655.609901299 Eh
Zero-point correction 0.124954 Eh
Thermal correction to Energy 0.132587 Eh
Thermal correction to Enthalpy 0.133531 Eh
Thermal correction to Gibbs Free Energy 0.093558 Eh
Sum of electronic and zero-point Energies -655.484947 Eh
Sum of electronic and thermal Energies -655.477314 Eh
Sum of electronic and thermal Enthalpies -655.476370 Eh
Sum of electronic and thermal Free Energies -655.516343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9234 1.8474 -0.1305 2.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3138 -45.2360 -42.4326 2.8228 -0.6797 1.1659

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