GENERAL INFO

Title: 000016824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 3 O 3
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: -1912.76827760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9094 -0.4933 0.6563 1.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4338 -95.5508 -102.3958 4.2269 -0.1346 -6.3999

JOB |

Energies

Energy Value Units
SCF Done: -1912.76828069 Eh
Zero-point correction 0.113746 Eh
Thermal correction to Energy 0.128005 Eh
Thermal correction to Enthalpy 0.128949 Eh
Thermal correction to Gibbs Free Energy 0.071380 Eh
Sum of electronic and zero-point Energies -1912.654535 Eh
Sum of electronic and thermal Energies -1912.640276 Eh
Sum of electronic and thermal Enthalpies -1912.639332 Eh
Sum of electronic and thermal Free Energies -1912.696901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0780 0.2101 -0.5429 1.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5110 -91.7802 -103.6139 0.7955 3.8952 4.3302

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