GENERAL INFO

Title: 000291902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16ClN
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: -942.810937878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4567 -2.4386 -0.3713 3.4814

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9919 -85.0762 -87.3753 5.8592 1.0803 0.5593

JOB |

Energies

Energy Value Units
SCF Done: -942.810946032 Eh
Zero-point correction 0.242595 Eh
Thermal correction to Energy 0.256350 Eh
Thermal correction to Enthalpy 0.257294 Eh
Thermal correction to Gibbs Free Energy 0.202018 Eh
Sum of electronic and zero-point Energies -942.568351 Eh
Sum of electronic and thermal Energies -942.554596 Eh
Sum of electronic and thermal Enthalpies -942.553652 Eh
Sum of electronic and thermal Free Energies -942.608928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9395 1.7522 0.6445 3.4823

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2018 -81.4381 -87.6460 3.9056 0.5123 -0.2078

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