GENERAL INFO

Title: 000216974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16I3NO4
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: -931.864116559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5578 -1.4422 -4.3987 4.8842

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0517 -169.5485 -179.1449 7.8416 0.7251 -3.4693

JOB |

Energies

Energy Value Units
SCF Done: -931.863863243 Eh
Zero-point correction 0.275815 Eh
Thermal correction to Energy 0.301838 Eh
Thermal correction to Enthalpy 0.302782 Eh
Thermal correction to Gibbs Free Energy 0.209930 Eh
Sum of electronic and zero-point Energies -931.588049 Eh
Sum of electronic and thermal Energies -931.562025 Eh
Sum of electronic and thermal Enthalpies -931.561081 Eh
Sum of electronic and thermal Free Energies -931.653933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0065 0.6681 4.7320 4.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6213 -167.8490 -176.1398 -7.9706 -2.4897 0.7955

Report data Creative Commons License
This HTML file Creative Commons License