GENERAL INFO

Title: 000288540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Cl2N2
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: -1375.42809021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5550 1.4011 0.0009 1.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4663 -80.7305 -92.8444 0.9552 -0.0035 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1375.42808092 Eh
Zero-point correction 0.130881 Eh
Thermal correction to Energy 0.141581 Eh
Thermal correction to Enthalpy 0.142525 Eh
Thermal correction to Gibbs Free Energy 0.093925 Eh
Sum of electronic and zero-point Energies -1375.297199 Eh
Sum of electronic and thermal Energies -1375.286500 Eh
Sum of electronic and thermal Enthalpies -1375.285556 Eh
Sum of electronic and thermal Free Energies -1375.334156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3865 1.4567 -0.0009 1.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5752 -79.9336 -92.8446 -0.6987 -0.0036 -0.0017

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