GENERAL INFO

Title: 000127920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -836.113598817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7033 -0.0543 -2.8750 3.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3768 -151.0321 -163.6658 -2.9603 -4.8321 3.5944

JOB |

Energies

Energy Value Units
SCF Done: -836.113699616 Eh
Zero-point correction 0.209537 Eh
Thermal correction to Energy 0.231565 Eh
Thermal correction to Enthalpy 0.232509 Eh
Thermal correction to Gibbs Free Energy 0.150618 Eh
Sum of electronic and zero-point Energies -835.904162 Eh
Sum of electronic and thermal Energies -835.882135 Eh
Sum of electronic and thermal Enthalpies -835.881191 Eh
Sum of electronic and thermal Free Energies -835.963082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5652 -1.0090 2.7735 3.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8706 -147.8710 -163.9842 7.0569 -8.1202 -2.1287

Report data Creative Commons License
This HTML file Creative Commons License