GENERAL INFO

Title: 000208508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -623.984457026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3907 -0.6929 -0.0680 1.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3813 -89.1085 -95.6500 -5.3164 1.3812 1.0436

JOB |

Energies

Energy Value Units
SCF Done: -623.984331542 Eh
Zero-point correction 0.188568 Eh
Thermal correction to Energy 0.203362 Eh
Thermal correction to Enthalpy 0.204306 Eh
Thermal correction to Gibbs Free Energy 0.142470 Eh
Sum of electronic and zero-point Energies -623.795764 Eh
Sum of electronic and thermal Energies -623.780970 Eh
Sum of electronic and thermal Enthalpies -623.780025 Eh
Sum of electronic and thermal Free Energies -623.841862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4852 0.4536 0.0813 1.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2884 -88.1116 -95.1328 3.1259 -1.0556 2.4943

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