GENERAL INFO

Title: 000233672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18Cl2N2
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: -1534.77483506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4585 -2.2485 -0.8260 3.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7093 -106.8037 -119.9776 9.6764 5.6903 -0.5869

JOB |

Energies

Energy Value Units
SCF Done: -1534.77481745 Eh
Zero-point correction 0.288144 Eh
Thermal correction to Energy 0.305280 Eh
Thermal correction to Enthalpy 0.306225 Eh
Thermal correction to Gibbs Free Energy 0.240023 Eh
Sum of electronic and zero-point Energies -1534.486673 Eh
Sum of electronic and thermal Energies -1534.469537 Eh
Sum of electronic and thermal Enthalpies -1534.468593 Eh
Sum of electronic and thermal Free Energies -1534.534795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4089 2.3219 0.7674 3.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1903 -106.0853 -119.7603 -8.6101 -4.9391 -0.7021

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