GENERAL INFO

Title: 000223069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6ClFO3
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: -1093.18239036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9182 3.3131 -0.3744 4.4309

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1199 -78.3093 -83.1744 7.1976 2.8761 2.9523

JOB |

Energies

Energy Value Units
SCF Done: -1093.18237971 Eh
Zero-point correction 0.125603 Eh
Thermal correction to Energy 0.137636 Eh
Thermal correction to Enthalpy 0.138580 Eh
Thermal correction to Gibbs Free Energy 0.085212 Eh
Sum of electronic and zero-point Energies -1093.056776 Eh
Sum of electronic and thermal Energies -1093.044744 Eh
Sum of electronic and thermal Enthalpies -1093.043800 Eh
Sum of electronic and thermal Free Energies -1093.097167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5839 -1.8173 -1.8675 4.4311

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4885 -80.0794 -84.3830 7.2560 1.2994 0.5163

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