GENERAL INFO

Title: 000018029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 Cl 1 N 3 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: -1360.44091301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4270 0.7563 0.2678 0.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5146 -142.1990 -143.1805 6.5791 -3.9929 3.0883

JOB |

Energies

Energy Value Units
SCF Done: -1360.44087308 Eh
Zero-point correction 0.382397 Eh
Thermal correction to Energy 0.404602 Eh
Thermal correction to Enthalpy 0.405546 Eh
Thermal correction to Gibbs Free Energy 0.328324 Eh
Sum of electronic and zero-point Energies -1360.058476 Eh
Sum of electronic and thermal Energies -1360.036271 Eh
Sum of electronic and thermal Enthalpies -1360.035327 Eh
Sum of electronic and thermal Free Energies -1360.112549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4367 -0.2195 0.7663 0.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8013 -145.5896 -139.6013 7.3336 -3.4756 0.3107

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