GENERAL INFO

Title: I8-Cu-NBO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís
Formula: C7H5CuF3I2
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -789.324230105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.9106 -53.0213 -9.0600 57.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.4767 -718.5289 -131.6674 -220.9153 -40.0841 -98.8718

JOB |

Energies

Energy Value Units
SCF Done: -789.324230105 Eh
Zero-point correction 0.104197 Eh
Thermal correction to Energy 0.118886 Eh
Thermal correction to Enthalpy 0.119830 Eh
Thermal correction to Gibbs Free Energy 0.057574 Eh
Sum of electronic and zero-point Energies -789.220033 Eh
Sum of electronic and thermal Energies -789.205344 Eh
Sum of electronic and thermal Enthalpies -789.204400 Eh
Sum of electronic and thermal Free Energies -789.266656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.9106 -53.0213 -9.0600 57.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.4767 -718.5289 -131.6674 -220.9153 -40.0841 -98.8718

Report data Creative Commons License
This HTML file Creative Commons License