GENERAL INFO

Title: 000211227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14I3NO4
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: -1044.85354805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4486 1.3341 -0.7137 2.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0949 -178.7060 -187.1599 -8.1633 -6.6277 -4.0772

JOB |

Energies

Energy Value Units
SCF Done: -1044.85343223 Eh
Zero-point correction 0.272683 Eh
Thermal correction to Energy 0.298639 Eh
Thermal correction to Enthalpy 0.299583 Eh
Thermal correction to Gibbs Free Energy 0.207740 Eh
Sum of electronic and zero-point Energies -1044.580750 Eh
Sum of electronic and thermal Energies -1044.554793 Eh
Sum of electronic and thermal Enthalpies -1044.553849 Eh
Sum of electronic and thermal Free Energies -1044.645692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3534 0.9581 1.2791 2.0942

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0862 -185.5611 -178.8982 7.0316 -7.5482 5.0476

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