GENERAL INFO

Title: 000246864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10INO5
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: -866.468272547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0148 -1.1441 1.6936 2.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6286 -109.9686 -125.0729 7.6733 3.6641 -3.3945

JOB |

Energies

Energy Value Units
SCF Done: -866.468308049 Eh
Zero-point correction 0.196162 Eh
Thermal correction to Energy 0.214261 Eh
Thermal correction to Enthalpy 0.215205 Eh
Thermal correction to Gibbs Free Energy 0.145811 Eh
Sum of electronic and zero-point Energies -866.272146 Eh
Sum of electronic and thermal Energies -866.254047 Eh
Sum of electronic and thermal Enthalpies -866.253103 Eh
Sum of electronic and thermal Free Energies -866.322497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3280 -1.0409 -1.5353 2.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5009 -114.0598 -125.4725 -4.2676 5.9762 1.9381

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