GENERAL INFO

Title: 000032297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 I 3 N 1 O 4
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: -931.860811654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2856 -1.3874 3.0716 4.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2236 -164.3798 -176.0313 -12.9069 -7.7263 4.8673

JOB |

Energies

Energy Value Units
SCF Done: -931.860710193 Eh
Zero-point correction 0.275024 Eh
Thermal correction to Energy 0.300821 Eh
Thermal correction to Enthalpy 0.301765 Eh
Thermal correction to Gibbs Free Energy 0.213765 Eh
Sum of electronic and zero-point Energies -931.585686 Eh
Sum of electronic and thermal Energies -931.559889 Eh
Sum of electronic and thermal Enthalpies -931.558945 Eh
Sum of electronic and thermal Free Energies -931.646945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8080 1.5020 3.4676 4.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5423 -168.3914 -173.5526 -15.6529 8.3968 -6.4339

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