GENERAL INFO

Title: 000065444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 I 3 N 3 O 7
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: -1304.74775966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0583 -0.4089 -3.2717 5.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9720 -212.8357 -205.2680 26.1415 -10.4820 -12.2736

JOB |

Energies

Energy Value Units
SCF Done: -1304.74762345 Eh
Zero-point correction 0.304460 Eh
Thermal correction to Energy 0.336522 Eh
Thermal correction to Enthalpy 0.337467 Eh
Thermal correction to Gibbs Free Energy 0.232740 Eh
Sum of electronic and zero-point Energies -1304.443164 Eh
Sum of electronic and thermal Energies -1304.411101 Eh
Sum of electronic and thermal Enthalpies -1304.410157 Eh
Sum of electronic and thermal Free Energies -1304.514884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4772 0.7007 2.6107 5.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3773 -201.8643 -213.2947 -28.6760 -6.7151 14.9248

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