GENERAL INFO

Title: 000090477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1494.75677892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5173 0.0117 -0.7121 8.5470

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8436 -74.5380 -106.0459 -0.0183 -2.3946 0.0386

JOB |

Energies

Energy Value Units
SCF Done: -1494.75679309 Eh
Zero-point correction 0.248307 Eh
Thermal correction to Energy 0.265031 Eh
Thermal correction to Enthalpy 0.265975 Eh
Thermal correction to Gibbs Free Energy 0.202851 Eh
Sum of electronic and zero-point Energies -1494.508486 Eh
Sum of electronic and thermal Energies -1494.491762 Eh
Sum of electronic and thermal Enthalpies -1494.490818 Eh
Sum of electronic and thermal Free Energies -1494.553942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5157 0.0004 -0.7655 10.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8810 -74.5372 -106.0739 -0.0009 2.5337 -0.0005

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