GENERAL INFO

Title: 000282152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16INO2
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: -606.517849232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9145 -2.1064 -2.3766 3.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3486 -100.7077 -101.1181 -2.5906 5.1286 -3.4386

JOB |

Energies

Energy Value Units
SCF Done: -606.517809209 Eh
Zero-point correction 0.246137 Eh
Thermal correction to Energy 0.262218 Eh
Thermal correction to Enthalpy 0.263162 Eh
Thermal correction to Gibbs Free Energy 0.200391 Eh
Sum of electronic and zero-point Energies -606.271673 Eh
Sum of electronic and thermal Energies -606.255591 Eh
Sum of electronic and thermal Enthalpies -606.254647 Eh
Sum of electronic and thermal Free Energies -606.317418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0674 3.2302 1.8188 3.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0106 -93.3104 -99.2636 3.7163 -3.8957 -4.0687

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