GENERAL INFO

Title: 000055832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 I 3 O 4
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: -799.242071292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5264 -1.5185 -4.4261 4.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2539 -144.1651 -162.9072 1.3516 8.4444 0.8538

JOB |

Energies

Energy Value Units
SCF Done: -799.242071871 Eh
Zero-point correction 0.225956 Eh
Thermal correction to Energy 0.248405 Eh
Thermal correction to Enthalpy 0.249349 Eh
Thermal correction to Gibbs Free Energy 0.165967 Eh
Sum of electronic and zero-point Energies -799.016116 Eh
Sum of electronic and thermal Energies -798.993667 Eh
Sum of electronic and thermal Enthalpies -798.992723 Eh
Sum of electronic and thermal Free Energies -799.076105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4894 0.7773 4.6269 4.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7061 -143.9088 -160.8488 0.7955 -7.3900 6.8327

Report data Creative Commons License
This HTML file Creative Commons License