GENERAL INFO

Title: 000032677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 2 N 1 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: -1669.07688610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4740 2.0940 -0.6996 2.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5202 -141.8570 -126.7219 -5.0429 -0.3942 -0.1997

JOB |

Energies

Energy Value Units
SCF Done: -1669.07685165 Eh
Zero-point correction 0.305907 Eh
Thermal correction to Energy 0.326765 Eh
Thermal correction to Enthalpy 0.327709 Eh
Thermal correction to Gibbs Free Energy 0.252483 Eh
Sum of electronic and zero-point Energies -1668.770945 Eh
Sum of electronic and thermal Energies -1668.750087 Eh
Sum of electronic and thermal Enthalpies -1668.749142 Eh
Sum of electronic and thermal Free Energies -1668.824368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4329 -2.1304 0.6738 2.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5887 -140.7185 -126.7648 7.0239 0.2886 0.4239

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