GENERAL INFO

Title: 000005812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 3 O 2
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: -1798.40373764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6336 -1.3589 -0.0003 2.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1887 -91.0253 -89.4466 7.4277 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1798.40374119 Eh
Zero-point correction 0.083461 Eh
Thermal correction to Energy 0.094589 Eh
Thermal correction to Enthalpy 0.095533 Eh
Thermal correction to Gibbs Free Energy 0.044838 Eh
Sum of electronic and zero-point Energies -1798.320280 Eh
Sum of electronic and thermal Energies -1798.309152 Eh
Sum of electronic and thermal Enthalpies -1798.308208 Eh
Sum of electronic and thermal Free Energies -1798.358904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6633 1.3222 0.0003 2.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0182 -91.4272 -89.4466 -7.9992 -0.0003 0.0002

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