GENERAL INFO

Title: 000050622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 Cl 1 N 1
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: -1175.91426882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3537 0.0446 -0.5915 2.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6338 -119.6446 -116.5499 -0.8179 -0.6112 3.5719

JOB |

Energies

Energy Value Units
SCF Done: -1175.91431375 Eh
Zero-point correction 0.371776 Eh
Thermal correction to Energy 0.389964 Eh
Thermal correction to Enthalpy 0.390909 Eh
Thermal correction to Gibbs Free Energy 0.325174 Eh
Sum of electronic and zero-point Energies -1175.542538 Eh
Sum of electronic and thermal Energies -1175.524349 Eh
Sum of electronic and thermal Enthalpies -1175.523405 Eh
Sum of electronic and thermal Free Energies -1175.589140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3617 0.0505 -0.5577 2.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5667 -119.4883 -116.6854 0.0315 0.9619 -3.5957

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