GENERAL INFO

Title: 000191972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 I 1 N 3 O 1
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: -829.849906918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5196 -4.3298 -0.0788 4.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7641 -116.0162 -139.4394 14.8737 -1.4524 0.0907

JOB |

Energies

Energy Value Units
SCF Done: -829.849859488 Eh
Zero-point correction 0.260451 Eh
Thermal correction to Energy 0.279071 Eh
Thermal correction to Enthalpy 0.280015 Eh
Thermal correction to Gibbs Free Energy 0.212694 Eh
Sum of electronic and zero-point Energies -829.589408 Eh
Sum of electronic and thermal Energies -829.570789 Eh
Sum of electronic and thermal Enthalpies -829.569845 Eh
Sum of electronic and thermal Free Energies -829.637165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4463 4.1155 0.0128 4.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6324 -104.1751 -139.4881 -14.8671 0.0090 -0.0078

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