GENERAL INFO

Title: 000130763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 I 1 N 1 O 2
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: -525.624477598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2852 0.4539 -0.6031 0.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5339 -84.2620 -76.8017 1.8153 3.7115 0.8508

JOB |

Energies

Energy Value Units
SCF Done: -525.624456631 Eh
Zero-point correction 0.145755 Eh
Thermal correction to Energy 0.157743 Eh
Thermal correction to Enthalpy 0.158687 Eh
Thermal correction to Gibbs Free Energy 0.104440 Eh
Sum of electronic and zero-point Energies -525.478702 Eh
Sum of electronic and thermal Energies -525.466714 Eh
Sum of electronic and thermal Enthalpies -525.465770 Eh
Sum of electronic and thermal Free Energies -525.520016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3411 0.5994 0.4193 0.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5007 -77.0817 -83.9185 -4.9845 0.3278 -1.2120

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