GENERAL INFO

Title: 000057314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1263.58538971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2643 0.5064 -3.5610 3.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4527 -83.0216 -78.2487 -3.3275 2.5657 -6.4273

JOB |

Energies

Energy Value Units
SCF Done: -1263.58539500 Eh
Zero-point correction 0.155110 Eh
Thermal correction to Energy 0.167364 Eh
Thermal correction to Enthalpy 0.168308 Eh
Thermal correction to Gibbs Free Energy 0.113381 Eh
Sum of electronic and zero-point Energies -1263.430285 Eh
Sum of electronic and thermal Energies -1263.418031 Eh
Sum of electronic and thermal Enthalpies -1263.417087 Eh
Sum of electronic and thermal Free Energies -1263.472014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0078 0.5789 3.5598 3.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0263 -80.8491 -76.5813 -0.0195 0.0049 8.7844

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