GENERAL INFO

Title: 000034605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 3 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1992.15636888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1373 -1.5453 1.0176 8.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5230 -109.9875 -114.6104 3.0917 -5.5040 0.6494

JOB |

Energies

Energy Value Units
SCF Done: -1992.15633647 Eh
Zero-point correction 0.242653 Eh
Thermal correction to Energy 0.261412 Eh
Thermal correction to Enthalpy 0.262356 Eh
Thermal correction to Gibbs Free Energy 0.191624 Eh
Sum of electronic and zero-point Energies -1991.913683 Eh
Sum of electronic and thermal Energies -1991.894924 Eh
Sum of electronic and thermal Enthalpies -1991.893980 Eh
Sum of electronic and thermal Free Energies -1991.964713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9834 2.5055 -1.0557 10.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0551 -109.2345 -114.0423 -0.3140 5.9493 0.2225

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