GENERAL INFO

Title: 000016988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Cl 2 N 1
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: -1166.68718178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1091 2.6137 0.0001 4.0617

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0164 -60.8465 -61.1829 -1.5382 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1166.68718717 Eh
Zero-point correction 0.067574 Eh
Thermal correction to Energy 0.074339 Eh
Thermal correction to Enthalpy 0.075283 Eh
Thermal correction to Gibbs Free Energy 0.035399 Eh
Sum of electronic and zero-point Energies -1166.619613 Eh
Sum of electronic and thermal Energies -1166.612848 Eh
Sum of electronic and thermal Enthalpies -1166.611904 Eh
Sum of electronic and thermal Free Energies -1166.651789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1638 2.5471 -0.0001 4.0617

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6377 -60.9801 -61.1829 2.7036 0.0001 0.0001

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