GENERAL INFO

Title: 000103406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 4 F 19 I 1
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: -2327.75438848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9608 -0.9546 0.1158 1.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4817 -195.6402 -193.3685 -1.8835 0.2061 0.9643

JOB |

Energies

Energy Value Units
SCF Done: -2327.75424317 Eh
Zero-point correction 0.156058 Eh
Thermal correction to Energy 0.188174 Eh
Thermal correction to Enthalpy 0.189118 Eh
Thermal correction to Gibbs Free Energy 0.089070 Eh
Sum of electronic and zero-point Energies -2327.598185 Eh
Sum of electronic and thermal Energies -2327.566069 Eh
Sum of electronic and thermal Enthalpies -2327.565125 Eh
Sum of electronic and thermal Free Energies -2327.665173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1079 -0.7851 0.0539 1.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4810 -196.6778 -193.1074 -0.7269 -0.1254 -0.4498

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