GENERAL INFO

Title: 000272290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171360
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: -1094.00870924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1338 1.5579 -0.2054 2.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9500 -109.7670 -99.7841 2.2123 9.5438 -0.8949

JOB |

Energies

Energy Value Units
SCF Done: -1094.00863997 Eh
Zero-point correction 0.261215 Eh
Thermal correction to Energy 0.275080 Eh
Thermal correction to Enthalpy 0.276024 Eh
Thermal correction to Gibbs Free Energy 0.219766 Eh
Sum of electronic and zero-point Energies -1093.747425 Eh
Sum of electronic and thermal Energies -1093.733560 Eh
Sum of electronic and thermal Enthalpies -1093.732616 Eh
Sum of electronic and thermal Free Energies -1093.788874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1037 1.2213 1.0515 2.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4847 -102.9389 -102.7941 -8.5495 3.4755 -6.7110

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