GENERAL INFO

Title: 000223067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5Cl2FO3
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: -1552.55193386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1595 -0.0144 -2.9711 2.9754

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0860 -90.2921 -98.8412 -0.0770 -9.0214 -0.0849

JOB |

Energies

Energy Value Units
SCF Done: -1552.55193472 Eh
Zero-point correction 0.115171 Eh
Thermal correction to Energy 0.128861 Eh
Thermal correction to Enthalpy 0.129805 Eh
Thermal correction to Gibbs Free Energy 0.071420 Eh
Sum of electronic and zero-point Energies -1552.436764 Eh
Sum of electronic and thermal Energies -1552.423074 Eh
Sum of electronic and thermal Enthalpies -1552.422129 Eh
Sum of electronic and thermal Free Energies -1552.480515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1842 -0.0073 2.9697 2.9754

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9547 -90.2917 -98.9173 0.0546 -8.7857 0.0657

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