GENERAL INFO

Title: 000016989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12033
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: -1166.69295397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -4.4504 0.0001 4.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0344 -57.3084 -61.1947 -0.0002 0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1166.69295397 Eh
Zero-point correction 0.067490 Eh
Thermal correction to Energy 0.074258 Eh
Thermal correction to Enthalpy 0.075202 Eh
Thermal correction to Gibbs Free Energy 0.035243 Eh
Sum of electronic and zero-point Energies -1166.625464 Eh
Sum of electronic and thermal Energies -1166.618696 Eh
Sum of electronic and thermal Enthalpies -1166.617752 Eh
Sum of electronic and thermal Free Energies -1166.657711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -4.4504 0.0001 4.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0344 -54.6161 -61.1947 -0.0002 0.0001 -0.0002

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