GENERAL INFO

Title: 000105523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 Cl 2 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: -1817.39350272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2246 -1.1234 -0.9240 5.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7601 -143.1781 -154.1823 -15.9708 -7.1351 -2.0412

JOB |

Energies

Energy Value Units
SCF Done: -1817.39347342 Eh
Zero-point correction 0.326435 Eh
Thermal correction to Energy 0.350113 Eh
Thermal correction to Enthalpy 0.351057 Eh
Thermal correction to Gibbs Free Energy 0.270091 Eh
Sum of electronic and zero-point Energies -1817.067038 Eh
Sum of electronic and thermal Energies -1817.043361 Eh
Sum of electronic and thermal Enthalpies -1817.042417 Eh
Sum of electronic and thermal Free Energies -1817.123382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2597 -1.0415 -0.8143 5.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7887 -143.6039 -154.3686 -16.5856 -7.1755 -2.4481

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