GENERAL INFO

Title: 000133057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 F 1 I 1 N 3
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: -585.056069820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2158 -1.6802 2.1707 7.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9964 -82.7690 -90.3689 3.2493 0.1331 -7.9396

JOB |

Energies

Energy Value Units
SCF Done: -585.056043022 Eh
Zero-point correction 0.162081 Eh
Thermal correction to Energy 0.175421 Eh
Thermal correction to Enthalpy 0.176365 Eh
Thermal correction to Gibbs Free Energy 0.119571 Eh
Sum of electronic and zero-point Energies -584.893962 Eh
Sum of electronic and thermal Energies -584.880622 Eh
Sum of electronic and thermal Enthalpies -584.879678 Eh
Sum of electronic and thermal Free Energies -584.936472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7119 0.3362 0.1190 7.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6451 -75.4889 -95.4888 -2.3213 -0.2431 -0.6187

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