GENERAL INFO

Title: 000246199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15IO4
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: -663.485392908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5833 2.3174 0.0064 3.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4745 -92.2815 -103.4862 -5.1005 -3.1651 7.6441

JOB |

Energies

Energy Value Units
SCF Done: -663.485270431 Eh
Zero-point correction 0.231085 Eh
Thermal correction to Energy 0.248305 Eh
Thermal correction to Enthalpy 0.249250 Eh
Thermal correction to Gibbs Free Energy 0.180749 Eh
Sum of electronic and zero-point Energies -663.254185 Eh
Sum of electronic and thermal Energies -663.236965 Eh
Sum of electronic and thermal Enthalpies -663.236021 Eh
Sum of electronic and thermal Free Energies -663.304521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9237 1.8570 -0.2237 3.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1181 -88.7390 -104.0161 3.5910 -0.4422 -7.2673

Report data Creative Commons License
This HTML file Creative Commons License