GENERAL INFO

Title: 000012469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -1665.33170652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7260 -0.0021 0.0028 5.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4918 -77.9429 -81.8650 0.0039 -0.0120 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1665.33170652 Eh
Zero-point correction 0.086397 Eh
Thermal correction to Energy 0.096163 Eh
Thermal correction to Enthalpy 0.097108 Eh
Thermal correction to Gibbs Free Energy 0.050487 Eh
Sum of electronic and zero-point Energies -1665.245309 Eh
Sum of electronic and thermal Energies -1665.235543 Eh
Sum of electronic and thermal Enthalpies -1665.234599 Eh
Sum of electronic and thermal Free Energies -1665.281220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7260 -0.0021 0.0028 5.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1827 -77.9429 -81.8650 0.0058 -0.0133 0.0003

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