GENERAL INFO

Title: 000128544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66159
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: -1401.99920460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9483 -3.5058 3.7378 5.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.5360 -170.7592 -207.7604 6.3066 -1.3927 8.5440

JOB |

Energies

Energy Value Units
SCF Done: -1401.99909774 Eh
Zero-point correction 0.462726 Eh
Thermal correction to Energy 0.494264 Eh
Thermal correction to Enthalpy 0.495208 Eh
Thermal correction to Gibbs Free Energy 0.395188 Eh
Sum of electronic and zero-point Energies -1401.536372 Eh
Sum of electronic and thermal Energies -1401.504834 Eh
Sum of electronic and thermal Enthalpies -1401.503890 Eh
Sum of electronic and thermal Free Energies -1401.603910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7873 4.4557 2.5861 5.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0192 -178.7829 -206.2326 -9.8605 13.8611 -10.6360

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