GENERAL INFO

Title: 000142578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76280
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: -655.608974830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0953 -1.3442 0.6548 2.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9988 -42.4500 -45.7856 3.1260 -0.6437 -0.4136

JOB |

Energies

Energy Value Units
SCF Done: -655.608958807 Eh
Zero-point correction 0.125212 Eh
Thermal correction to Energy 0.133121 Eh
Thermal correction to Enthalpy 0.134065 Eh
Thermal correction to Gibbs Free Energy 0.092411 Eh
Sum of electronic and zero-point Energies -655.483746 Eh
Sum of electronic and thermal Energies -655.475838 Eh
Sum of electronic and thermal Enthalpies -655.474893 Eh
Sum of electronic and thermal Free Energies -655.516548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1635 1.3893 -0.1259 2.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8499 -42.0598 -45.6141 -2.2732 -0.7256 0.6801

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