GENERAL INFO

Title: 000007271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4565
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: -1685.18539452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0966 -0.4824 0.0000 2.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5187 -77.0996 -79.8724 0.8362 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1685.18541283 Eh
Zero-point correction 0.073456 Eh
Thermal correction to Energy 0.082816 Eh
Thermal correction to Enthalpy 0.083760 Eh
Thermal correction to Gibbs Free Energy 0.037749 Eh
Sum of electronic and zero-point Energies -1685.111957 Eh
Sum of electronic and thermal Energies -1685.102597 Eh
Sum of electronic and thermal Enthalpies -1685.101653 Eh
Sum of electronic and thermal Free Energies -1685.147664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1383 -0.2359 0.0000 2.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4902 -77.3805 -79.8722 0.5385 0.0000 0.0000

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