GENERAL INFO

Title: 000213785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14Cl2N2
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: -1532.37419848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6998 -3.0936 -0.2698 5.6331

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1650 -109.8706 -110.7140 2.5233 3.3831 -0.0185

JOB |

Energies

Energy Value Units
SCF Done: -1532.37416181 Eh
Zero-point correction 0.240113 Eh
Thermal correction to Energy 0.257045 Eh
Thermal correction to Enthalpy 0.257989 Eh
Thermal correction to Gibbs Free Energy 0.191709 Eh
Sum of electronic and zero-point Energies -1532.134049 Eh
Sum of electronic and thermal Energies -1532.117117 Eh
Sum of electronic and thermal Enthalpies -1532.116173 Eh
Sum of electronic and thermal Free Energies -1532.182453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0314 -2.5322 0.0345 5.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6631 -110.3037 -111.0878 -4.0842 3.0490 0.8246

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