GENERAL INFO

Title: 000283707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178092
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: -1934.12493472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7972 1.5917 0.0727 1.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0202 -108.6261 -119.4987 2.9634 0.6308 -0.7098

JOB |

Energies

Energy Value Units
SCF Done: -1934.12492559 Eh
Zero-point correction 0.172176 Eh
Thermal correction to Energy 0.186914 Eh
Thermal correction to Enthalpy 0.187858 Eh
Thermal correction to Gibbs Free Energy 0.129558 Eh
Sum of electronic and zero-point Energies -1933.952750 Eh
Sum of electronic and thermal Energies -1933.938011 Eh
Sum of electronic and thermal Enthalpies -1933.937067 Eh
Sum of electronic and thermal Free Energies -1933.995367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8375 -1.5685 0.1137 1.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7201 -108.4882 -119.5114 3.8268 -0.5284 0.4695

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