GENERAL INFO

Title: 000245549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl3N
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: -1934.09807489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0558 -1.2787 1.4255 1.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1865 -117.7102 -119.4353 -4.5390 7.5782 -3.7495

JOB |

Energies

Energy Value Units
SCF Done: -1934.09809382 Eh
Zero-point correction 0.169922 Eh
Thermal correction to Energy 0.185051 Eh
Thermal correction to Enthalpy 0.185995 Eh
Thermal correction to Gibbs Free Energy 0.124748 Eh
Sum of electronic and zero-point Energies -1933.928171 Eh
Sum of electronic and thermal Energies -1933.913043 Eh
Sum of electronic and thermal Enthalpies -1933.912098 Eh
Sum of electronic and thermal Free Energies -1933.973346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1457 -1.8185 0.5837 1.9154

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9148 -112.6900 -122.4513 -7.7478 4.2469 -1.3627

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