GENERAL INFO

Title: 000019769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1033.78248187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3248 -0.9848 -0.7240 2.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1193 -81.5023 -100.7772 -5.7463 -0.2921 2.6866

JOB |

Energies

Energy Value Units
SCF Done: -1033.78248145 Eh
Zero-point correction 0.225815 Eh
Thermal correction to Energy 0.238638 Eh
Thermal correction to Enthalpy 0.239582 Eh
Thermal correction to Gibbs Free Energy 0.187004 Eh
Sum of electronic and zero-point Energies -1033.556667 Eh
Sum of electronic and thermal Energies -1033.543843 Eh
Sum of electronic and thermal Enthalpies -1033.542899 Eh
Sum of electronic and thermal Free Energies -1033.595477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3309 0.9651 0.7309 2.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1091 -81.3710 -100.8133 5.3767 0.1963 2.7421

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