GENERAL INFO

Title: 000278597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9IO4
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: -621.849557840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3150 -0.4245 2.5567 5.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0042 -104.0696 -86.4055 6.2516 -3.9473 6.8685

JOB |

Energies

Energy Value Units
SCF Done: -621.849507415 Eh
Zero-point correction 0.163286 Eh
Thermal correction to Energy 0.174952 Eh
Thermal correction to Enthalpy 0.175896 Eh
Thermal correction to Gibbs Free Energy 0.123090 Eh
Sum of electronic and zero-point Energies -621.686222 Eh
Sum of electronic and thermal Energies -621.674556 Eh
Sum of electronic and thermal Enthalpies -621.673612 Eh
Sum of electronic and thermal Free Energies -621.726417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2186 -3.1678 2.2231 5.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4830 -106.1916 -86.2855 -7.9245 4.4348 8.2550

Report data Creative Commons License
This HTML file Creative Commons License