GENERAL INFO

Title: 000251925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8INO6
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: -902.186324173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3943 3.9319 0.1872 8.3768

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0501 -116.9581 -115.3859 -12.2562 -3.0904 -4.3859

JOB |

Energies

Energy Value Units
SCF Done: -902.186290291 Eh
Zero-point correction 0.170792 Eh
Thermal correction to Energy 0.188678 Eh
Thermal correction to Enthalpy 0.189622 Eh
Thermal correction to Gibbs Free Energy 0.123036 Eh
Sum of electronic and zero-point Energies -902.015498 Eh
Sum of electronic and thermal Energies -901.997612 Eh
Sum of electronic and thermal Enthalpies -901.996668 Eh
Sum of electronic and thermal Free Energies -902.063255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9036 4.7399 -0.2148 8.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5324 -112.9739 -115.4278 -14.8437 5.8678 0.9098

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