GENERAL INFO

Title: 000276884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10INO2
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: -679.067641772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1206 3.3299 -0.3391 3.9623

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0719 -109.4351 -112.5720 2.4729 -0.9675 0.0754

JOB |

Energies

Energy Value Units
SCF Done: -679.067570948 Eh
Zero-point correction 0.191872 Eh
Thermal correction to Energy 0.206500 Eh
Thermal correction to Enthalpy 0.207445 Eh
Thermal correction to Gibbs Free Energy 0.146747 Eh
Sum of electronic and zero-point Energies -678.875699 Eh
Sum of electronic and thermal Energies -678.861071 Eh
Sum of electronic and thermal Enthalpies -678.860126 Eh
Sum of electronic and thermal Free Energies -678.920824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8390 -3.8713 0.0971 3.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9563 -108.0972 -112.5670 -11.4410 -0.2319 -0.0276

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