GENERAL INFO

Title: 000209688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -1359.25005547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5823 1.3424 0.4859 5.7619

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6568 -131.6377 -140.0864 6.2849 -7.9846 -2.2845

JOB |

Energies

Energy Value Units
SCF Done: -1359.25008099 Eh
Zero-point correction 0.363094 Eh
Thermal correction to Energy 0.384281 Eh
Thermal correction to Enthalpy 0.385225 Eh
Thermal correction to Gibbs Free Energy 0.310537 Eh
Sum of electronic and zero-point Energies -1358.886987 Eh
Sum of electronic and thermal Energies -1358.865800 Eh
Sum of electronic and thermal Enthalpies -1358.864856 Eh
Sum of electronic and thermal Free Energies -1358.939544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4943 -1.6730 0.4669 5.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5608 -131.5947 -140.0370 1.8806 7.7554 2.8778

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