GENERAL INFO

Title: 000284745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13IO4
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: -738.341166147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4299 1.0894 1.2178 1.6896

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4373 -105.8831 -112.5075 -0.1233 0.0395 -0.4518

JOB |

Energies

Energy Value Units
SCF Done: -738.341147194 Eh
Zero-point correction 0.218777 Eh
Thermal correction to Energy 0.236804 Eh
Thermal correction to Enthalpy 0.237749 Eh
Thermal correction to Gibbs Free Energy 0.169231 Eh
Sum of electronic and zero-point Energies -738.122371 Eh
Sum of electronic and thermal Energies -738.104343 Eh
Sum of electronic and thermal Enthalpies -738.103399 Eh
Sum of electronic and thermal Free Energies -738.171917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7404 1.0742 1.0721 1.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0755 -103.1325 -112.1871 4.7993 -0.3844 -0.4840

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