GENERAL INFO

Title: 000223064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5ClF2O3
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: -1192.33327639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5641 1.5687 -2.1933 2.7549

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1278 -87.0367 -87.8812 4.7569 -6.9005 2.7868

JOB |

Energies

Energy Value Units
SCF Done: -1192.33327647 Eh
Zero-point correction 0.116696 Eh
Thermal correction to Energy 0.129999 Eh
Thermal correction to Enthalpy 0.130943 Eh
Thermal correction to Gibbs Free Energy 0.072929 Eh
Sum of electronic and zero-point Energies -1192.216580 Eh
Sum of electronic and thermal Energies -1192.203277 Eh
Sum of electronic and thermal Enthalpies -1192.202333 Eh
Sum of electronic and thermal Free Energies -1192.260347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6313 -1.9167 1.8757 2.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7470 -87.0922 -87.3974 -5.8093 5.6840 2.5639

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