GENERAL INFO

Title: 000223082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H2FIN2O4
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: -750.465064833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7617 -4.2600 -0.0155 4.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6354 -94.0279 -90.1827 -7.3172 -0.0294 -0.0241

JOB |

Energies

Energy Value Units
SCF Done: -750.465029284 Eh
Zero-point correction 0.081493 Eh
Thermal correction to Energy 0.092114 Eh
Thermal correction to Enthalpy 0.093058 Eh
Thermal correction to Gibbs Free Energy 0.042808 Eh
Sum of electronic and zero-point Energies -750.383537 Eh
Sum of electronic and thermal Energies -750.372915 Eh
Sum of electronic and thermal Enthalpies -750.371971 Eh
Sum of electronic and thermal Free Energies -750.422222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3196 -3.1968 -0.0146 4.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6526 -104.3114 -90.1829 -7.6235 -0.0008 -0.0370

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