GENERAL INFO

Title: 000213718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20ClNO
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: -1210.65058165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9136 -1.5123 -0.8902 4.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2015 -120.6123 -114.2788 -2.7401 -0.9581 -1.1350

JOB |

Energies

Energy Value Units
SCF Done: -1210.65062436 Eh
Zero-point correction 0.324896 Eh
Thermal correction to Energy 0.343032 Eh
Thermal correction to Enthalpy 0.343976 Eh
Thermal correction to Gibbs Free Energy 0.277357 Eh
Sum of electronic and zero-point Energies -1210.325728 Eh
Sum of electronic and thermal Energies -1210.307593 Eh
Sum of electronic and thermal Enthalpies -1210.306649 Eh
Sum of electronic and thermal Free Energies -1210.373267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9454 -1.6648 -0.2321 4.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5515 -119.7298 -114.3585 -4.3018 -0.1692 1.3052

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