GENERAL INFO

Title: 000021677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -1224.34011876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1586 -4.2603 -3.1885 5.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6023 -79.5282 -66.7382 -7.1296 -3.7414 3.4570

JOB |

Energies

Energy Value Units
SCF Done: -1224.34010852 Eh
Zero-point correction 0.127987 Eh
Thermal correction to Energy 0.138543 Eh
Thermal correction to Enthalpy 0.139487 Eh
Thermal correction to Gibbs Free Energy 0.089241 Eh
Sum of electronic and zero-point Energies -1224.212122 Eh
Sum of electronic and thermal Energies -1224.201565 Eh
Sum of electronic and thermal Enthalpies -1224.200621 Eh
Sum of electronic and thermal Free Energies -1224.250868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7980 -2.7269 4.6461 5.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4032 -81.3345 -65.2346 5.8444 -7.0891 3.1249

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