GENERAL INFO

Title: 000286259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7F3I2N2
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: -854.303812349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7740 1.4302 0.6227 2.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0836 -135.3303 -130.8990 -6.0770 -1.7055 4.4111

JOB |

Energies

Energy Value Units
SCF Done: -854.303774651 Eh
Zero-point correction 0.159224 Eh
Thermal correction to Energy 0.174879 Eh
Thermal correction to Enthalpy 0.175824 Eh
Thermal correction to Gibbs Free Energy 0.111288 Eh
Sum of electronic and zero-point Energies -854.144550 Eh
Sum of electronic and thermal Energies -854.128895 Eh
Sum of electronic and thermal Enthalpies -854.127951 Eh
Sum of electronic and thermal Free Energies -854.192486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7306 -1.0975 1.1763 2.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9841 -137.4988 -128.4846 -6.7676 6.3829 -1.6813

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