GENERAL INFO

Title: 000223084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3F2I
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: -441.051158375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7660 0.6918 0.0000 1.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5759 -57.5612 -67.0081 -6.2529 -0.0004 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -441.051203343 Eh
Zero-point correction 0.071700 Eh
Thermal correction to Energy 0.079478 Eh
Thermal correction to Enthalpy 0.080422 Eh
Thermal correction to Gibbs Free Energy 0.037227 Eh
Sum of electronic and zero-point Energies -440.979503 Eh
Sum of electronic and thermal Energies -440.971725 Eh
Sum of electronic and thermal Enthalpies -440.970781 Eh
Sum of electronic and thermal Free Energies -441.013977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9990 0.2586 0.0000 1.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1084 -65.3532 -67.0089 -9.4795 -0.0007 0.0003

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