GENERAL INFO

Title: 000090845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -1348.05203957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7402 -1.9858 0.5138 3.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8638 -92.9159 -90.8327 4.6620 -0.5469 0.5789

JOB |

Energies

Energy Value Units
SCF Done: -1348.05213579 Eh
Zero-point correction 0.240367 Eh
Thermal correction to Energy 0.254326 Eh
Thermal correction to Enthalpy 0.255270 Eh
Thermal correction to Gibbs Free Energy 0.200563 Eh
Sum of electronic and zero-point Energies -1347.811769 Eh
Sum of electronic and thermal Energies -1347.797810 Eh
Sum of electronic and thermal Enthalpies -1347.796866 Eh
Sum of electronic and thermal Free Energies -1347.851572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8050 -1.9336 0.3264 3.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6323 -92.1237 -90.7140 3.0858 -0.0477 0.3393

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