GENERAL INFO

Title: 000127929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 I 1 N 5 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: -1402.00498935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8626 0.3742 -0.0453 3.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.3735 -197.5843 -205.3599 -14.7910 -22.8755 -5.5898

JOB |

Energies

Energy Value Units
SCF Done: -1402.00494031 Eh
Zero-point correction 0.461395 Eh
Thermal correction to Energy 0.494090 Eh
Thermal correction to Enthalpy 0.495035 Eh
Thermal correction to Gibbs Free Energy 0.390019 Eh
Sum of electronic and zero-point Energies -1401.543545 Eh
Sum of electronic and thermal Energies -1401.510850 Eh
Sum of electronic and thermal Enthalpies -1401.509906 Eh
Sum of electronic and thermal Free Energies -1401.614921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7314 0.9092 -0.5596 3.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.4277 -194.3391 -211.6092 -12.4845 -24.1476 -3.9350

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