GENERAL INFO

Title: 000010429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7598
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: -655.613869618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9514 -0.2525 1.4990 3.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6693 -42.4673 -45.2934 0.3708 4.7511 -0.0142

JOB |

Energies

Energy Value Units
SCF Done: -655.613865991 Eh
Zero-point correction 0.125360 Eh
Thermal correction to Energy 0.133349 Eh
Thermal correction to Enthalpy 0.134293 Eh
Thermal correction to Gibbs Free Energy 0.091991 Eh
Sum of electronic and zero-point Energies -655.488506 Eh
Sum of electronic and thermal Energies -655.480517 Eh
Sum of electronic and thermal Enthalpies -655.479573 Eh
Sum of electronic and thermal Free Energies -655.521875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0549 0.2833 1.2689 3.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1954 -42.4395 -44.2096 0.4007 -3.4902 -0.0855

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