GENERAL INFO

Title: 000209012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 I 3 N 2 O 6
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: -1174.31573253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8723 0.0594 -2.6012 7.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2138 -162.3307 -210.3035 4.8875 -14.8692 4.9071

JOB |

Energies

Energy Value Units
SCF Done: -1174.31572209 Eh
Zero-point correction 0.280257 Eh
Thermal correction to Energy 0.310008 Eh
Thermal correction to Enthalpy 0.310952 Eh
Thermal correction to Gibbs Free Energy 0.212314 Eh
Sum of electronic and zero-point Energies -1174.035465 Eh
Sum of electronic and thermal Energies -1174.005714 Eh
Sum of electronic and thermal Enthalpies -1174.004770 Eh
Sum of electronic and thermal Free Energies -1174.103408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7194 -1.1714 -2.7252 7.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3619 -163.9308 -212.2478 8.8690 -11.2243 4.1083

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