GENERAL INFO

Title: 000238701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8INO2
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: -525.546925487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7511 -1.1118 0.0000 3.9124

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5156 -78.6785 -85.5853 7.5033 -0.0004 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -525.546958204 Eh
Zero-point correction 0.144154 Eh
Thermal correction to Energy 0.156074 Eh
Thermal correction to Enthalpy 0.157018 Eh
Thermal correction to Gibbs Free Energy 0.103780 Eh
Sum of electronic and zero-point Energies -525.402804 Eh
Sum of electronic and thermal Energies -525.390884 Eh
Sum of electronic and thermal Enthalpies -525.389940 Eh
Sum of electronic and thermal Free Energies -525.443178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8709 -0.5640 0.0000 3.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8108 -77.0233 -85.5860 6.0022 0.0000 0.0002

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