GENERAL INFO

Title: 000210516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 Cl 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1249.06771626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4173 2.6456 1.8616 10.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9864 -106.2426 -110.6676 8.6055 -11.0228 8.3581

JOB |

Energies

Energy Value Units
SCF Done: -1249.06764345 Eh
Zero-point correction 0.340776 Eh
Thermal correction to Energy 0.359861 Eh
Thermal correction to Enthalpy 0.360805 Eh
Thermal correction to Gibbs Free Energy 0.291380 Eh
Sum of electronic and zero-point Energies -1248.726867 Eh
Sum of electronic and thermal Energies -1248.707782 Eh
Sum of electronic and thermal Enthalpies -1248.706838 Eh
Sum of electronic and thermal Free Energies -1248.776264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7296 -3.5937 0.9299 12.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9084 -100.8578 -115.3933 6.5894 12.9099 -5.1802

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