GENERAL INFO

Title: 000116149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 Cl 1 N 2 O 2
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: -1456.37208985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9314 0.3137 -0.6901 4.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4469 -134.7746 -153.1850 3.6320 -6.9037 -2.1899

JOB |

Energies

Energy Value Units
SCF Done: -1456.37211206 Eh
Zero-point correction 0.382688 Eh
Thermal correction to Energy 0.406105 Eh
Thermal correction to Enthalpy 0.407049 Eh
Thermal correction to Gibbs Free Energy 0.326966 Eh
Sum of electronic and zero-point Energies -1455.989424 Eh
Sum of electronic and thermal Energies -1455.966007 Eh
Sum of electronic and thermal Enthalpies -1455.965063 Eh
Sum of electronic and thermal Free Energies -1456.045146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9655 0.1903 0.5188 4.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8902 -134.6417 -152.4474 -2.2062 -5.4407 2.7421

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