GENERAL INFO

Title: 000242364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl3NO2
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: -1892.92935950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1289 4.1685 0.0110 5.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3049 -97.5370 -104.9952 7.5483 0.0145 0.0177

JOB |

Energies

Energy Value Units
SCF Done: -1892.92937058 Eh
Zero-point correction 0.126971 Eh
Thermal correction to Energy 0.139931 Eh
Thermal correction to Enthalpy 0.140875 Eh
Thermal correction to Gibbs Free Energy 0.086104 Eh
Sum of electronic and zero-point Energies -1892.802400 Eh
Sum of electronic and thermal Energies -1892.789439 Eh
Sum of electronic and thermal Enthalpies -1892.788495 Eh
Sum of electronic and thermal Free Energies -1892.843267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0236 -4.2455 -0.0002 5.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7980 -97.9490 -104.9952 -10.6678 0.0034 0.0001

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