GENERAL INFO

Title: 000278604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13IO6
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: -888.688181399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6508 6.0270 1.1448 6.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1236 -113.3956 -135.5155 4.3371 3.0839 -1.1228

JOB |

Energies

Energy Value Units
SCF Done: -888.688197336 Eh
Zero-point correction 0.230857 Eh
Thermal correction to Energy 0.249377 Eh
Thermal correction to Enthalpy 0.250322 Eh
Thermal correction to Gibbs Free Energy 0.179965 Eh
Sum of electronic and zero-point Energies -888.457341 Eh
Sum of electronic and thermal Energies -888.438820 Eh
Sum of electronic and thermal Enthalpies -888.437876 Eh
Sum of electronic and thermal Free Energies -888.508233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9735 3.8749 -2.2161 6.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9116 -109.8392 -135.8231 0.5026 5.2306 3.8118

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