GENERAL INFO

Title: 000259677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12INO4
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: -982.644849631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1832 -0.7956 -3.6547 4.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2318 -124.6918 -153.3752 -14.1220 -1.8556 0.8939

JOB |

Energies

Energy Value Units
SCF Done: -982.645022293 Eh
Zero-point correction 0.242225 Eh
Thermal correction to Energy 0.262753 Eh
Thermal correction to Enthalpy 0.263697 Eh
Thermal correction to Gibbs Free Energy 0.188797 Eh
Sum of electronic and zero-point Energies -982.402797 Eh
Sum of electronic and thermal Energies -982.382269 Eh
Sum of electronic and thermal Enthalpies -982.381325 Eh
Sum of electronic and thermal Free Energies -982.456225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8765 -0.4152 -3.2095 4.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8933 -114.7379 -152.6825 -9.0607 -4.7002 -6.3358

Report data Creative Commons License
This HTML file Creative Commons License