GENERAL INFO

Title: 000065492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 I 3 N 3 O 8
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: -1459.58109388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2605 2.5091 -2.4547 3.7296

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3173 -206.9134 -227.0286 -18.7875 -32.0199 -20.9915

JOB |

Energies

Energy Value Units
SCF Done: -1459.58082852 Eh
Zero-point correction 0.387786 Eh
Thermal correction to Energy 0.421890 Eh
Thermal correction to Enthalpy 0.422834 Eh
Thermal correction to Gibbs Free Energy 0.315233 Eh
Sum of electronic and zero-point Energies -1459.193042 Eh
Sum of electronic and thermal Energies -1459.158939 Eh
Sum of electronic and thermal Enthalpies -1459.157995 Eh
Sum of electronic and thermal Free Energies -1459.265595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1619 3.3248 -1.2364 3.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3243 -195.3041 -242.9675 -3.2230 -36.0778 -4.7101

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