GENERAL INFO

Title: 000003741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 I 3 N 3 O 9
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: -1573.93903189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0392 7.5692 0.7025 7.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5014 -250.8227 -253.3909 -7.2186 -4.5074 6.1638

JOB |

Energies

Energy Value Units
SCF Done: -1573.93898413 Eh
Zero-point correction 0.417395 Eh
Thermal correction to Energy 0.457122 Eh
Thermal correction to Enthalpy 0.458066 Eh
Thermal correction to Gibbs Free Energy 0.333986 Eh
Sum of electronic and zero-point Energies -1573.521589 Eh
Sum of electronic and thermal Energies -1573.481862 Eh
Sum of electronic and thermal Enthalpies -1573.480918 Eh
Sum of electronic and thermal Free Energies -1573.604998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0764 -7.5588 0.7681 7.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4310 -250.6008 -252.2366 -6.5569 12.0630 -6.5756

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