GENERAL INFO

Title: 000248130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H3Cl3N2
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: -1795.52192184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5285 -0.4224 0.0000 1.5858

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6726 -98.7220 -95.1855 2.3783 -0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1795.52183172 Eh
Zero-point correction 0.091642 Eh
Thermal correction to Energy 0.102341 Eh
Thermal correction to Enthalpy 0.103285 Eh
Thermal correction to Gibbs Free Energy 0.053650 Eh
Sum of electronic and zero-point Energies -1795.430190 Eh
Sum of electronic and thermal Energies -1795.419490 Eh
Sum of electronic and thermal Enthalpies -1795.418546 Eh
Sum of electronic and thermal Free Energies -1795.468182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2650 0.9558 0.0000 1.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9887 -97.2297 -95.1849 -2.0034 0.0003 -0.0002

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