GENERAL INFO

Title: 000246011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8Cl2N2
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: -1300.47765197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0052 -2.2663 -0.8148 4.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5793 -81.4128 -78.0896 1.2308 -0.7779 0.4895

JOB |

Energies

Energy Value Units
SCF Done: -1300.47766471 Eh
Zero-point correction 0.138670 Eh
Thermal correction to Energy 0.149814 Eh
Thermal correction to Enthalpy 0.150758 Eh
Thermal correction to Gibbs Free Energy 0.099675 Eh
Sum of electronic and zero-point Energies -1300.338994 Eh
Sum of electronic and thermal Energies -1300.327851 Eh
Sum of electronic and thermal Enthalpies -1300.326907 Eh
Sum of electronic and thermal Free Energies -1300.377989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7498 -2.7535 0.4476 4.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5162 -80.7680 -78.1723 -1.9959 -0.5475 -0.9741

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