GENERAL INFO

Title: 000103405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 4 F 29 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: -3515.56102429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0813 0.3080 -0.6901 1.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.3448 -278.8715 -282.5848 -0.1266 5.3594 1.0336

JOB |

Energies

Energy Value Units
SCF Done: -3515.56104809 Eh
Zero-point correction 0.210789 Eh
Thermal correction to Energy 0.258020 Eh
Thermal correction to Enthalpy 0.258964 Eh
Thermal correction to Gibbs Free Energy 0.125007 Eh
Sum of electronic and zero-point Energies -3515.350259 Eh
Sum of electronic and thermal Energies -3515.303028 Eh
Sum of electronic and thermal Enthalpies -3515.302084 Eh
Sum of electronic and thermal Free Energies -3515.436041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1572 -0.2300 -0.5912 1.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.8140 -279.0007 -283.4513 1.1016 -3.4868 -1.6700

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