GENERAL INFO

Title: 000029105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 Cl 2 N 1 O 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: -1708.03694244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6898 -0.6424 1.6727 4.1018

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9610 -147.4103 -131.3937 -13.1630 -1.3034 2.0948

JOB |

Energies

Energy Value Units
SCF Done: -1708.03694430 Eh
Zero-point correction 0.316956 Eh
Thermal correction to Energy 0.338211 Eh
Thermal correction to Enthalpy 0.339155 Eh
Thermal correction to Gibbs Free Energy 0.261826 Eh
Sum of electronic and zero-point Energies -1707.719989 Eh
Sum of electronic and thermal Energies -1707.698734 Eh
Sum of electronic and thermal Enthalpies -1707.697790 Eh
Sum of electronic and thermal Free Energies -1707.775118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5846 3.8471 1.2973 4.1018

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0617 -135.0600 -131.5087 9.7032 -4.1369 -0.3653

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