GENERAL INFO

Title: 000056220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 I 2 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: -749.175787988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5055 -1.9694 -0.4058 4.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5346 -132.4441 -126.6497 3.0836 -3.3040 -2.5904

JOB |

Energies

Energy Value Units
SCF Done: -749.175933250 Eh
Zero-point correction 0.209104 Eh
Thermal correction to Energy 0.228300 Eh
Thermal correction to Enthalpy 0.229244 Eh
Thermal correction to Gibbs Free Energy 0.156389 Eh
Sum of electronic and zero-point Energies -748.966830 Eh
Sum of electronic and thermal Energies -748.947634 Eh
Sum of electronic and thermal Enthalpies -748.946689 Eh
Sum of electronic and thermal Free Energies -749.019544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5786 1.3218 1.2724 4.9326

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1738 -132.6595 -128.8501 -2.5665 0.5105 -3.8834

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