GENERAL INFO

Title: 000083220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 F 1 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: -381.150883167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2336 2.0558 0.0002 2.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6052 -60.7089 -69.7736 -0.7625 -0.0005 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -381.150919695 Eh
Zero-point correction 0.107314 Eh
Thermal correction to Energy 0.115828 Eh
Thermal correction to Enthalpy 0.116772 Eh
Thermal correction to Gibbs Free Energy 0.072287 Eh
Sum of electronic and zero-point Energies -381.043605 Eh
Sum of electronic and thermal Energies -381.035092 Eh
Sum of electronic and thermal Enthalpies -381.034147 Eh
Sum of electronic and thermal Free Energies -381.078632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0720 2.3958 0.0002 2.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2530 -62.0201 -69.7737 -6.7823 0.0001 0.0003

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