GENERAL INFO

Title: 000139897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -848.302765961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2283 2.0186 0.0453 2.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0411 -73.4756 -76.7859 2.7187 -0.1341 0.1060

JOB |

Energies

Energy Value Units
SCF Done: -848.302704582 Eh
Zero-point correction 0.198943 Eh
Thermal correction to Energy 0.210180 Eh
Thermal correction to Enthalpy 0.211124 Eh
Thermal correction to Gibbs Free Energy 0.160284 Eh
Sum of electronic and zero-point Energies -848.103762 Eh
Sum of electronic and thermal Energies -848.092525 Eh
Sum of electronic and thermal Enthalpies -848.091580 Eh
Sum of electronic and thermal Free Energies -848.142421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7760 -1.5587 0.0502 2.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2868 -70.9442 -76.7841 3.4506 0.1786 -0.0664

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