GENERAL INFO

Title: 000282799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7F3INO3
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: -975.591849777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2153 1.1792 -2.0843 3.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5178 -112.5159 -120.8691 -14.0419 -6.0220 -0.5661

JOB |

Energies

Energy Value Units
SCF Done: -975.591842461 Eh
Zero-point correction 0.158306 Eh
Thermal correction to Energy 0.175839 Eh
Thermal correction to Enthalpy 0.176783 Eh
Thermal correction to Gibbs Free Energy 0.109447 Eh
Sum of electronic and zero-point Energies -975.433536 Eh
Sum of electronic and thermal Energies -975.416004 Eh
Sum of electronic and thermal Enthalpies -975.415060 Eh
Sum of electronic and thermal Free Energies -975.482395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1578 -0.8113 -2.3096 3.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6185 -111.0846 -120.8033 -16.3784 3.2608 4.0090

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