GENERAL INFO

Title: 000141400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -926.803370730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4729 -1.9807 0.4159 3.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0530 -90.7220 -81.7719 -9.1423 1.6349 2.2443

JOB |

Energies

Energy Value Units
SCF Done: -926.803306921 Eh
Zero-point correction 0.255610 Eh
Thermal correction to Energy 0.269781 Eh
Thermal correction to Enthalpy 0.270725 Eh
Thermal correction to Gibbs Free Energy 0.213854 Eh
Sum of electronic and zero-point Energies -926.547697 Eh
Sum of electronic and thermal Energies -926.533526 Eh
Sum of electronic and thermal Enthalpies -926.532581 Eh
Sum of electronic and thermal Free Energies -926.589453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6098 -1.8240 -0.2696 3.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7727 -89.2714 -81.4835 8.2123 0.9440 -1.4336

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