GENERAL INFO

Title: 000095111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 2 N 1
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: -1402.19841665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4017 0.8460 -2.8384 2.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0859 -111.5761 -93.5533 9.2931 -5.2896 -2.0431

JOB |

Energies

Energy Value Units
SCF Done: -1402.19837894 Eh
Zero-point correction 0.236075 Eh
Thermal correction to Energy 0.251061 Eh
Thermal correction to Enthalpy 0.252005 Eh
Thermal correction to Gibbs Free Energy 0.191373 Eh
Sum of electronic and zero-point Energies -1401.962304 Eh
Sum of electronic and thermal Energies -1401.947318 Eh
Sum of electronic and thermal Enthalpies -1401.946374 Eh
Sum of electronic and thermal Free Energies -1402.007006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7747 0.9500 2.7258 2.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2320 -95.6267 -92.9883 -9.1030 1.6100 6.3302

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