GENERAL INFO

Title: 000036550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 3 N 1 O 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: -1817.80874153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6157 -1.9904 0.2759 2.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1119 -103.3314 -97.7114 2.2149 0.1977 1.9890

JOB |

Energies

Energy Value Units
SCF Done: -1817.80868081 Eh
Zero-point correction 0.124477 Eh
Thermal correction to Energy 0.137076 Eh
Thermal correction to Enthalpy 0.138020 Eh
Thermal correction to Gibbs Free Energy 0.082972 Eh
Sum of electronic and zero-point Energies -1817.684204 Eh
Sum of electronic and thermal Energies -1817.671605 Eh
Sum of electronic and thermal Enthalpies -1817.670661 Eh
Sum of electronic and thermal Free Energies -1817.725709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0554 1.5571 0.0018 2.5786

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2857 -105.1173 -97.2261 1.0134 -0.0329 0.0245

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