GENERAL INFO

Title: 000226738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14INO4
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: -793.692468166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0022 -0.2338 0.0901 2.0178

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9364 -116.7873 -114.3540 -16.3216 0.8675 -0.0915

JOB |

Energies

Energy Value Units
SCF Done: -793.692350531 Eh
Zero-point correction 0.236211 Eh
Thermal correction to Energy 0.255534 Eh
Thermal correction to Enthalpy 0.256479 Eh
Thermal correction to Gibbs Free Energy 0.184527 Eh
Sum of electronic and zero-point Energies -793.456140 Eh
Sum of electronic and thermal Energies -793.436816 Eh
Sum of electronic and thermal Enthalpies -793.435872 Eh
Sum of electronic and thermal Free Energies -793.507824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9795 0.3845 0.0501 2.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7062 -114.9793 -114.3522 -16.2885 0.0475 -0.0267

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