GENERAL INFO

Title: 000217713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25ClN2O
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: -1344.44192452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8947 -2.6548 0.5440 3.3067

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6187 -135.0468 -142.2935 3.6323 -1.6175 0.8153

JOB |

Energies

Energy Value Units
SCF Done: -1344.44190336 Eh
Zero-point correction 0.398039 Eh
Thermal correction to Energy 0.419504 Eh
Thermal correction to Enthalpy 0.420449 Eh
Thermal correction to Gibbs Free Energy 0.345000 Eh
Sum of electronic and zero-point Energies -1344.043865 Eh
Sum of electronic and thermal Energies -1344.022399 Eh
Sum of electronic and thermal Enthalpies -1344.021455 Eh
Sum of electronic and thermal Free Energies -1344.096903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8531 2.7021 0.4462 3.3067

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9231 -135.4424 -142.1941 3.9374 1.6485 -1.0108

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