GENERAL INFO

Title: 000123866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 F 3 I 1 N 2
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: -726.802797200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2346 -1.0175 0.6890 2.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3533 -93.0760 -95.3288 -3.3910 2.4298 -4.9608

JOB |

Energies

Energy Value Units
SCF Done: -726.802827641 Eh
Zero-point correction 0.104361 Eh
Thermal correction to Energy 0.116978 Eh
Thermal correction to Enthalpy 0.117922 Eh
Thermal correction to Gibbs Free Energy 0.061865 Eh
Sum of electronic and zero-point Energies -726.698467 Eh
Sum of electronic and thermal Energies -726.685850 Eh
Sum of electronic and thermal Enthalpies -726.684906 Eh
Sum of electronic and thermal Free Energies -726.740963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7171 1.8864 -0.0360 2.5511

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8921 -86.6051 -99.3080 0.9177 -0.1076 -0.1033

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