GENERAL INFO

Title: 000123785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 I 1 N 1 O 4
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: -945.876505602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9706 1.2350 3.2055 3.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0720 -145.0151 -129.2762 -3.8076 -4.8649 0.6357

JOB |

Energies

Energy Value Units
SCF Done: -945.876517778 Eh
Zero-point correction 0.259671 Eh
Thermal correction to Energy 0.280308 Eh
Thermal correction to Enthalpy 0.281252 Eh
Thermal correction to Gibbs Free Energy 0.204684 Eh
Sum of electronic and zero-point Energies -945.616847 Eh
Sum of electronic and thermal Energies -945.596210 Eh
Sum of electronic and thermal Enthalpies -945.595266 Eh
Sum of electronic and thermal Free Energies -945.671834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0300 -2.4580 -2.3501 3.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9434 -136.7256 -132.7441 4.7126 1.5497 8.7818

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