GENERAL INFO

Title: 000038398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 I 2 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: -1033.51936528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1985 0.8272 1.0834 1.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9738 -175.6192 -184.5136 -0.4754 -4.3785 -6.0753

JOB |

Energies

Energy Value Units
SCF Done: -1033.51944791 Eh
Zero-point correction 0.336026 Eh
Thermal correction to Energy 0.361410 Eh
Thermal correction to Enthalpy 0.362354 Eh
Thermal correction to Gibbs Free Energy 0.273383 Eh
Sum of electronic and zero-point Energies -1033.183422 Eh
Sum of electronic and thermal Energies -1033.158038 Eh
Sum of electronic and thermal Enthalpies -1033.157093 Eh
Sum of electronic and thermal Free Energies -1033.246065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1808 0.3450 -1.3341 1.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5375 -175.4626 -184.3827 -4.9899 5.4732 6.2678

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