GENERAL INFO

Title: 000170145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 I 1 N 1 O 5
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: -905.719678039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5002 1.3756 -3.1138 3.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3829 -116.8676 -133.9065 7.4262 -8.7954 0.8575

JOB |

Energies

Energy Value Units
SCF Done: -905.719745206 Eh
Zero-point correction 0.225308 Eh
Thermal correction to Energy 0.244519 Eh
Thermal correction to Enthalpy 0.245463 Eh
Thermal correction to Gibbs Free Energy 0.171132 Eh
Sum of electronic and zero-point Energies -905.494438 Eh
Sum of electronic and thermal Energies -905.475226 Eh
Sum of electronic and thermal Enthalpies -905.474282 Eh
Sum of electronic and thermal Free Energies -905.548613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3441 -1.3466 -3.1963 3.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5588 -117.9048 -133.2499 10.1896 14.2936 -1.2415

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