GENERAL INFO

Title: 000157608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 F 9 I 1 O 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: -1254.33578606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3683 -2.1744 -0.7054 2.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9604 -116.4560 -117.6964 6.2971 6.9408 4.2240

JOB |

Energies

Energy Value Units
SCF Done: -1254.33580867 Eh
Zero-point correction 0.133048 Eh
Thermal correction to Energy 0.152566 Eh
Thermal correction to Enthalpy 0.153511 Eh
Thermal correction to Gibbs Free Energy 0.082297 Eh
Sum of electronic and zero-point Energies -1254.202760 Eh
Sum of electronic and thermal Energies -1254.183242 Eh
Sum of electronic and thermal Enthalpies -1254.182298 Eh
Sum of electronic and thermal Free Energies -1254.253512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2233 0.2682 2.2887 2.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9603 -117.3098 -113.9511 2.8918 3.9016 6.0282

Report data Creative Commons License
This HTML file Creative Commons License