GENERAL INFO

Title: 000004658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 I 1 N 4 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: -1347.93201934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3180 -2.8167 -0.2554 3.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6323 -195.3700 -199.7843 9.8485 -8.7611 -2.2900

JOB |

Energies

Energy Value Units
SCF Done: -1347.93202922 Eh
Zero-point correction 0.472755 Eh
Thermal correction to Energy 0.502427 Eh
Thermal correction to Enthalpy 0.503371 Eh
Thermal correction to Gibbs Free Energy 0.405759 Eh
Sum of electronic and zero-point Energies -1347.459274 Eh
Sum of electronic and thermal Energies -1347.429603 Eh
Sum of electronic and thermal Enthalpies -1347.428658 Eh
Sum of electronic and thermal Free Energies -1347.526271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0837 3.0940 -0.3915 3.1198

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.9449 -185.8843 -198.6856 -0.7193 8.4804 -7.2011

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