GENERAL INFO

Title: 000124448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 I 1 O 5
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: -622.010920218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2612 1.0393 -1.9709 2.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9003 -98.0825 -88.7111 -0.8238 5.4048 -3.3316

JOB |

Energies

Energy Value Units
SCF Done: -622.010792625 Eh
Zero-point correction 0.173015 Eh
Thermal correction to Energy 0.187118 Eh
Thermal correction to Enthalpy 0.188062 Eh
Thermal correction to Gibbs Free Energy 0.130555 Eh
Sum of electronic and zero-point Energies -621.837777 Eh
Sum of electronic and thermal Energies -621.823675 Eh
Sum of electronic and thermal Enthalpies -621.822730 Eh
Sum of electronic and thermal Free Energies -621.880238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3647 0.2345 -2.1536 2.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4700 -92.0164 -87.3124 10.0467 9.6220 0.6773

Report data Creative Commons License
This HTML file Creative Commons License