GENERAL INFO

Title: 000027665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 Cl 3 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: -1626.06883597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6419 0.0030 -0.0001 2.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7295 -69.8134 -72.6988 0.0090 0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1626.06883598 Eh
Zero-point correction 0.057672 Eh
Thermal correction to Energy 0.065739 Eh
Thermal correction to Enthalpy 0.066683 Eh
Thermal correction to Gibbs Free Energy 0.023178 Eh
Sum of electronic and zero-point Energies -1626.011164 Eh
Sum of electronic and thermal Energies -1626.003097 Eh
Sum of electronic and thermal Enthalpies -1626.002153 Eh
Sum of electronic and thermal Free Energies -1626.045658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6419 -0.0002 -0.0001 2.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7474 -69.8134 -72.6988 -0.0006 0.0003 -0.0002

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