GENERAL INFO

Title: 000010746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 I 2 O 3
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: -790.638648641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6233 -0.0543 0.1994 3.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4060 -139.3192 -139.3038 -5.5957 6.1855 -0.6270

JOB |

Energies

Energy Value Units
SCF Done: -790.638615594 Eh
Zero-point correction 0.270721 Eh
Thermal correction to Energy 0.290094 Eh
Thermal correction to Enthalpy 0.291038 Eh
Thermal correction to Gibbs Free Energy 0.217947 Eh
Sum of electronic and zero-point Energies -790.367895 Eh
Sum of electronic and thermal Energies -790.348522 Eh
Sum of electronic and thermal Enthalpies -790.347577 Eh
Sum of electronic and thermal Free Energies -790.420669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6112 -0.2066 0.2961 3.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8145 -137.2172 -140.0791 -8.4327 -2.4625 0.2399

Report data Creative Commons License
This HTML file Creative Commons License