GENERAL INFO

Title: 000291290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20INO5
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: -1062.71698148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0490 -3.1451 4.8025 5.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7832 -136.6115 -147.9796 -8.5158 -0.4925 -1.3456

JOB |

Energies

Energy Value Units
SCF Done: -1062.71695781 Eh
Zero-point correction 0.337161 Eh
Thermal correction to Energy 0.361039 Eh
Thermal correction to Enthalpy 0.361983 Eh
Thermal correction to Gibbs Free Energy 0.278124 Eh
Sum of electronic and zero-point Energies -1062.379796 Eh
Sum of electronic and thermal Energies -1062.355919 Eh
Sum of electronic and thermal Enthalpies -1062.354975 Eh
Sum of electronic and thermal Free Energies -1062.438834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7379 4.4298 2.6339 5.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8464 -136.2016 -146.1955 9.4346 5.4535 -6.0480

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