GENERAL INFO

Title: 000031089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 Cl 2 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: -1635.30370073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3760 -2.7378 1.5894 4.6281

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6553 -133.4673 -135.0978 8.6332 -6.5216 -1.1727

JOB |

Energies

Energy Value Units
SCF Done: -1635.30356424 Eh
Zero-point correction 0.359763 Eh
Thermal correction to Energy 0.379948 Eh
Thermal correction to Enthalpy 0.380892 Eh
Thermal correction to Gibbs Free Energy 0.309553 Eh
Sum of electronic and zero-point Energies -1634.943801 Eh
Sum of electronic and thermal Energies -1634.923616 Eh
Sum of electronic and thermal Enthalpies -1634.922672 Eh
Sum of electronic and thermal Free Energies -1634.994011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5617 -2.9440 0.2577 4.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1198 -130.5264 -135.6937 -7.9651 -0.2656 0.1622

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