GENERAL INFO

Title: 000068618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 I 1 N 3 O 2
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: -907.312249496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4802 -2.3898 2.7422 6.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4106 -141.0896 -138.5595 -26.2047 16.8103 -7.0208

JOB |

Energies

Energy Value Units
SCF Done: -907.312087426 Eh
Zero-point correction 0.305580 Eh
Thermal correction to Energy 0.327947 Eh
Thermal correction to Enthalpy 0.328891 Eh
Thermal correction to Gibbs Free Energy 0.249127 Eh
Sum of electronic and zero-point Energies -907.006508 Eh
Sum of electronic and thermal Energies -906.984140 Eh
Sum of electronic and thermal Enthalpies -906.983196 Eh
Sum of electronic and thermal Free Energies -907.062960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9575 2.7648 -0.3607 6.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7028 -120.3657 -146.8142 24.8278 4.5609 -2.7521

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