GENERAL INFO

Title: 000209018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 I 3 N 2 O 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: -1178.86006758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3368 0.8111 -6.3734 6.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3803 -193.0480 -200.9007 -10.3637 23.7379 -2.9920

JOB |

Energies

Energy Value Units
SCF Done: -1178.86009102 Eh
Zero-point correction 0.356747 Eh
Thermal correction to Energy 0.389611 Eh
Thermal correction to Enthalpy 0.390556 Eh
Thermal correction to Gibbs Free Energy 0.281504 Eh
Sum of electronic and zero-point Energies -1178.503344 Eh
Sum of electronic and thermal Energies -1178.470480 Eh
Sum of electronic and thermal Enthalpies -1178.469535 Eh
Sum of electronic and thermal Free Energies -1178.578587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6948 -1.2975 -6.2634 6.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0735 -195.5884 -200.8501 -1.5610 24.1997 -3.5157

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