GENERAL INFO

Title: 000193059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 I 1 O 4
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: -697.957312565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2964 -1.8017 -1.0486 2.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1818 -91.3006 -102.6488 7.1615 3.1556 -2.7064

JOB |

Energies

Energy Value Units
SCF Done: -697.957310224 Eh
Zero-point correction 0.171144 Eh
Thermal correction to Energy 0.185860 Eh
Thermal correction to Enthalpy 0.186805 Eh
Thermal correction to Gibbs Free Energy 0.124942 Eh
Sum of electronic and zero-point Energies -697.786166 Eh
Sum of electronic and thermal Energies -697.771450 Eh
Sum of electronic and thermal Enthalpies -697.770506 Eh
Sum of electronic and thermal Free Energies -697.832368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3118 -1.7588 1.1009 2.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7860 -91.5409 -102.7126 -10.5812 4.5247 2.6159

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