GENERAL INFO

Title: 000206836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17ClN2
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: -1226.44681498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8888 -3.8683 -0.0838 4.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0814 -125.0626 -124.0090 -16.2237 3.6242 3.7719

JOB |

Energies

Energy Value Units
SCF Done: -1226.44680697 Eh
Zero-point correction 0.299841 Eh
Thermal correction to Energy 0.316430 Eh
Thermal correction to Enthalpy 0.317375 Eh
Thermal correction to Gibbs Free Energy 0.254869 Eh
Sum of electronic and zero-point Energies -1226.146966 Eh
Sum of electronic and thermal Energies -1226.130377 Eh
Sum of electronic and thermal Enthalpies -1226.129432 Eh
Sum of electronic and thermal Free Energies -1226.191938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2552 3.4979 -0.6971 4.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9190 -121.4944 -122.9610 -15.6657 -1.7771 -2.9151

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