GENERAL INFO

Title: 000035052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 I 2 N 5
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: -608.511012053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6814 4.3347 0.0010 4.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0659 -118.6740 -119.7310 5.5616 0.0300 0.0138

JOB |

Energies

Energy Value Units
SCF Done: -608.510992839 Eh
Zero-point correction 0.214903 Eh
Thermal correction to Energy 0.232372 Eh
Thermal correction to Enthalpy 0.233316 Eh
Thermal correction to Gibbs Free Energy 0.162658 Eh
Sum of electronic and zero-point Energies -608.296090 Eh
Sum of electronic and thermal Energies -608.278621 Eh
Sum of electronic and thermal Enthalpies -608.277677 Eh
Sum of electronic and thermal Free Energies -608.348335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4839 1.2298 -0.0024 4.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0810 -99.0132 -119.7253 -4.4828 0.0310 -0.0943

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