GENERAL INFO

Title: 000137519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 F 2 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: -441.051806284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3369 1.6829 0.0007 1.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3776 -59.8011 -67.0576 -2.0788 -0.0019 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -441.051763059 Eh
Zero-point correction 0.071761 Eh
Thermal correction to Energy 0.079530 Eh
Thermal correction to Enthalpy 0.080474 Eh
Thermal correction to Gibbs Free Energy 0.037300 Eh
Sum of electronic and zero-point Energies -440.980002 Eh
Sum of electronic and thermal Energies -440.972233 Eh
Sum of electronic and thermal Enthalpies -440.971289 Eh
Sum of electronic and thermal Free Energies -441.014463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0542 -1.7153 -0.0001 1.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3178 -60.9655 -67.0583 1.0480 0.0010 -0.0010

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