GENERAL INFO

Title: 000006295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 2
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: -1616.90708830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0922 3.4853 -0.2706 3.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0438 -146.1446 -123.2338 0.2150 2.4562 -1.3020

JOB |

Energies

Energy Value Units
SCF Done: -1616.90708348 Eh
Zero-point correction 0.325701 Eh
Thermal correction to Energy 0.346249 Eh
Thermal correction to Enthalpy 0.347193 Eh
Thermal correction to Gibbs Free Energy 0.272047 Eh
Sum of electronic and zero-point Energies -1616.581383 Eh
Sum of electronic and thermal Energies -1616.560835 Eh
Sum of electronic and thermal Enthalpies -1616.559891 Eh
Sum of electronic and thermal Free Energies -1616.635037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1884 -3.4869 -0.1916 3.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0111 -143.3634 -123.3549 0.5377 -2.5021 1.7116

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