GENERAL INFO

Title: 000286513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl3NO
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: -1817.79115624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9847 1.3177 2.5528 3.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4093 -98.2027 -99.3157 -6.4584 2.5432 -8.1489

JOB |

Energies

Energy Value Units
SCF Done: -1817.79119150 Eh
Zero-point correction 0.123935 Eh
Thermal correction to Energy 0.136487 Eh
Thermal correction to Enthalpy 0.137431 Eh
Thermal correction to Gibbs Free Energy 0.084312 Eh
Sum of electronic and zero-point Energies -1817.667257 Eh
Sum of electronic and thermal Energies -1817.654705 Eh
Sum of electronic and thermal Enthalpies -1817.653761 Eh
Sum of electronic and thermal Free Energies -1817.706880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3371 2.2830 2.6204 3.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9857 -85.3855 -99.1092 -8.8197 -5.0798 -6.8055

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