GENERAL INFO

Title: 000006914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 3 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: -1685.18484028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1245 1.5496 0.0001 1.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0534 -76.0756 -79.8779 5.0243 0.0002 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1685.18484997 Eh
Zero-point correction 0.073406 Eh
Thermal correction to Energy 0.082795 Eh
Thermal correction to Enthalpy 0.083740 Eh
Thermal correction to Gibbs Free Energy 0.037639 Eh
Sum of electronic and zero-point Energies -1685.111444 Eh
Sum of electronic and thermal Energies -1685.102055 Eh
Sum of electronic and thermal Enthalpies -1685.101110 Eh
Sum of electronic and thermal Free Energies -1685.147211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1959 -1.5425 0.0001 1.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5663 -76.5854 -79.8778 5.2116 -0.0002 -0.0003

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