GENERAL INFO

Title: 000020191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 2 N 3 O 2
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: -1930.62344622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2772 0.8428 0.6821 1.6754

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7198 -167.8734 -162.1807 -5.9801 -7.6846 -3.1056

JOB |

Energies

Energy Value Units
SCF Done: -1930.62343054 Eh
Zero-point correction 0.337893 Eh
Thermal correction to Energy 0.362729 Eh
Thermal correction to Enthalpy 0.363673 Eh
Thermal correction to Gibbs Free Energy 0.278543 Eh
Sum of electronic and zero-point Energies -1930.285537 Eh
Sum of electronic and thermal Energies -1930.260702 Eh
Sum of electronic and thermal Enthalpies -1930.259758 Eh
Sum of electronic and thermal Free Energies -1930.344888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2886 -0.0045 -1.0709 1.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9777 -160.8017 -168.9877 -3.4222 10.2895 -2.3414

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