GENERAL INFO

Title: 000286426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178421
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: -1934.13827338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1094 0.4362 -0.0098 0.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8173 -101.9508 -123.3539 -6.6121 0.1154 -0.2613

JOB |

Energies

Energy Value Units
SCF Done: -1934.13825463 Eh
Zero-point correction 0.172366 Eh
Thermal correction to Energy 0.186968 Eh
Thermal correction to Enthalpy 0.187912 Eh
Thermal correction to Gibbs Free Energy 0.129428 Eh
Sum of electronic and zero-point Energies -1933.965889 Eh
Sum of electronic and thermal Energies -1933.951286 Eh
Sum of electronic and thermal Enthalpies -1933.950342 Eh
Sum of electronic and thermal Free Energies -1934.008827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1218 0.4332 -0.0048 0.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1887 -101.6835 -123.3570 -5.7409 0.0174 -0.0322

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