GENERAL INFO

Title: 000195228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 I 1 N 5 O 4
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: -1400.06530460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2575 -0.4636 1.0493 3.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7908 -222.9068 -181.8041 -1.1917 8.8928 -6.4509

JOB |

Energies

Energy Value Units
SCF Done: -1400.06532989 Eh
Zero-point correction 0.447063 Eh
Thermal correction to Energy 0.479065 Eh
Thermal correction to Enthalpy 0.480010 Eh
Thermal correction to Gibbs Free Energy 0.380527 Eh
Sum of electronic and zero-point Energies -1399.618267 Eh
Sum of electronic and thermal Energies -1399.586264 Eh
Sum of electronic and thermal Enthalpies -1399.585320 Eh
Sum of electronic and thermal Free Energies -1399.684803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3689 2.4485 -0.5678 3.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3339 -174.4088 -223.0287 -6.8798 5.4902 0.2262

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