GENERAL INFO

Title: 000077431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Cl 2 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: -1531.24062909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5667 -1.9191 1.4735 4.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1045 -103.8133 -114.7013 15.0713 3.2070 1.2006

JOB |

Energies

Energy Value Units
SCF Done: -1531.24054450 Eh
Zero-point correction 0.220243 Eh
Thermal correction to Energy 0.236101 Eh
Thermal correction to Enthalpy 0.237045 Eh
Thermal correction to Gibbs Free Energy 0.175700 Eh
Sum of electronic and zero-point Energies -1531.020301 Eh
Sum of electronic and thermal Energies -1531.004444 Eh
Sum of electronic and thermal Enthalpies -1531.003499 Eh
Sum of electronic and thermal Free Energies -1531.064844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6943 1.9492 -1.0614 4.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3827 -112.9802 -106.8900 3.2393 -14.6528 -2.0211

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