GENERAL INFO

Title: 000209689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 Cl 1 N 3
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: -1284.11809799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5286 0.7016 1.2969 7.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8893 -129.2437 -137.1192 0.2257 3.2512 0.4953

JOB |

Energies

Energy Value Units
SCF Done: -1284.11803694 Eh
Zero-point correction 0.358589 Eh
Thermal correction to Energy 0.377768 Eh
Thermal correction to Enthalpy 0.378713 Eh
Thermal correction to Gibbs Free Energy 0.310088 Eh
Sum of electronic and zero-point Energies -1283.759448 Eh
Sum of electronic and thermal Energies -1283.740268 Eh
Sum of electronic and thermal Enthalpies -1283.739324 Eh
Sum of electronic and thermal Free Energies -1283.807949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4634 -1.0892 -1.3997 7.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2005 -129.5988 -137.1328 1.8952 -2.7841 -0.0573

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