GENERAL INFO

Title: 000029479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22422
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: -1669.06971339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5951 2.0921 -0.3270 2.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8911 -121.3892 -145.9764 12.8717 -3.7750 -7.4999

JOB |

Energies

Energy Value Units
SCF Done: -1669.06968319 Eh
Zero-point correction 0.304729 Eh
Thermal correction to Energy 0.326109 Eh
Thermal correction to Enthalpy 0.327053 Eh
Thermal correction to Gibbs Free Energy 0.249021 Eh
Sum of electronic and zero-point Energies -1668.764954 Eh
Sum of electronic and thermal Energies -1668.743574 Eh
Sum of electronic and thermal Enthalpies -1668.742630 Eh
Sum of electronic and thermal Free Energies -1668.820662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1778 2.0161 -0.8623 2.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1347 -122.0094 -140.2770 6.6951 -3.8654 -14.2762

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