GENERAL INFO

Title: 000018366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 F 7 I 1 O 2
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: -1169.24763259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3263 -0.6463 -1.6295 1.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1557 -119.4867 -116.8622 -1.7720 8.6768 -4.3442

JOB |

Energies

Energy Value Units
SCF Done: -1169.24757342 Eh
Zero-point correction 0.158947 Eh
Thermal correction to Energy 0.177157 Eh
Thermal correction to Enthalpy 0.178101 Eh
Thermal correction to Gibbs Free Energy 0.108629 Eh
Sum of electronic and zero-point Energies -1169.088626 Eh
Sum of electronic and thermal Energies -1169.070416 Eh
Sum of electronic and thermal Enthalpies -1169.069472 Eh
Sum of electronic and thermal Free Energies -1169.138944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5806 -0.7032 1.5317 1.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3132 -121.5921 -116.3753 -0.4633 6.6982 7.3490

Report data Creative Commons License
This HTML file Creative Commons License