GENERAL INFO

Title: 000240746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9IO4
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: -697.899009287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8918 3.5214 -1.0552 6.9446

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8119 -93.1151 -99.5933 -10.1787 2.9318 4.3951

JOB |

Energies

Energy Value Units
SCF Done: -697.898984311 Eh
Zero-point correction 0.170179 Eh
Thermal correction to Energy 0.185072 Eh
Thermal correction to Enthalpy 0.186016 Eh
Thermal correction to Gibbs Free Energy 0.126587 Eh
Sum of electronic and zero-point Energies -697.728805 Eh
Sum of electronic and thermal Energies -697.713912 Eh
Sum of electronic and thermal Enthalpies -697.712968 Eh
Sum of electronic and thermal Free Energies -697.772397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9250 0.1537 0.4971 6.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4675 -89.0042 -98.1086 -6.6054 2.8651 -3.3057

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