GENERAL INFO

Title: 000242680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16ClNO
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: -1094.07208037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2637 2.9644 0.0489 3.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5319 -105.0786 -103.1861 -8.3761 -0.9688 1.1916

JOB |

Energies

Energy Value Units
SCF Done: -1094.07205292 Eh
Zero-point correction 0.261714 Eh
Thermal correction to Energy 0.276766 Eh
Thermal correction to Enthalpy 0.277710 Eh
Thermal correction to Gibbs Free Energy 0.218406 Eh
Sum of electronic and zero-point Energies -1093.810339 Eh
Sum of electronic and thermal Energies -1093.795287 Eh
Sum of electronic and thermal Enthalpies -1093.794343 Eh
Sum of electronic and thermal Free Energies -1093.853647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1163 -2.8246 1.0786 3.2230

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6386 -105.0782 -103.2365 -8.0703 4.3205 0.1882

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