GENERAL INFO

Title: 000101578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 I 1 O 3
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: -471.734229309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7681 -3.2992 -1.1253 3.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0904 -74.8653 -75.1267 6.9932 -2.3567 -0.1224

JOB |

Energies

Energy Value Units
SCF Done: -471.734224438 Eh
Zero-point correction 0.168096 Eh
Thermal correction to Energy 0.179237 Eh
Thermal correction to Enthalpy 0.180181 Eh
Thermal correction to Gibbs Free Energy 0.127763 Eh
Sum of electronic and zero-point Energies -471.566128 Eh
Sum of electronic and thermal Energies -471.554987 Eh
Sum of electronic and thermal Enthalpies -471.554043 Eh
Sum of electronic and thermal Free Energies -471.606461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5815 -3.1674 0.4568 3.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9779 -77.2479 -74.9969 -14.7588 -2.7500 -1.3452

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