GENERAL INFO

Title: 000262987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11IO2
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: -548.846015706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9263 -1.0402 1.0791 2.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8780 -84.2409 -95.8008 5.1209 -5.0032 1.3024

JOB |

Energies

Energy Value Units
SCF Done: -548.845999284 Eh
Zero-point correction 0.183723 Eh
Thermal correction to Energy 0.197794 Eh
Thermal correction to Enthalpy 0.198738 Eh
Thermal correction to Gibbs Free Energy 0.141102 Eh
Sum of electronic and zero-point Energies -548.662277 Eh
Sum of electronic and thermal Energies -548.648205 Eh
Sum of electronic and thermal Enthalpies -548.647261 Eh
Sum of electronic and thermal Free Energies -548.704897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9120 -1.2435 -0.8695 2.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6229 -84.8188 -95.2186 -7.5697 -5.1435 -3.2330

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