GENERAL INFO

Title: 000262904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10INO
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: -527.801351778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5122 4.8016 0.0013 5.4191

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0682 -87.9763 -93.1425 -8.9718 -0.0022 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -527.801233601 Eh
Zero-point correction 0.176186 Eh
Thermal correction to Energy 0.187595 Eh
Thermal correction to Enthalpy 0.188539 Eh
Thermal correction to Gibbs Free Energy 0.136849 Eh
Sum of electronic and zero-point Energies -527.625047 Eh
Sum of electronic and thermal Energies -527.613639 Eh
Sum of electronic and thermal Enthalpies -527.612694 Eh
Sum of electronic and thermal Free Energies -527.664385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8360 4.6172 -0.0014 5.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1945 -89.0204 -93.1431 16.1872 -0.0048 0.0076

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