GENERAL INFO

Title: 000208693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Cl 1 N 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: -1112.24002709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4226 1.1272 -0.5386 1.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9651 -107.1442 -99.1279 -6.8850 -6.3117 -0.9836

JOB |

Energies

Energy Value Units
SCF Done: -1112.24006190 Eh
Zero-point correction 0.276851 Eh
Thermal correction to Energy 0.293973 Eh
Thermal correction to Enthalpy 0.294917 Eh
Thermal correction to Gibbs Free Energy 0.230484 Eh
Sum of electronic and zero-point Energies -1111.963211 Eh
Sum of electronic and thermal Energies -1111.946089 Eh
Sum of electronic and thermal Enthalpies -1111.945144 Eh
Sum of electronic and thermal Free Energies -1112.009578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3961 -0.8781 0.9001 1.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1823 -106.5101 -99.4293 8.4251 3.2157 2.0317

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