GENERAL INFO

Title: 000030783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -930.663664629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5402 -1.5425 -2.0536 2.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5190 -161.5006 -180.2913 -0.8361 -7.8533 2.2845

JOB |

Energies

Energy Value Units
SCF Done: -930.663619962 Eh
Zero-point correction 0.256647 Eh
Thermal correction to Energy 0.280121 Eh
Thermal correction to Enthalpy 0.281065 Eh
Thermal correction to Gibbs Free Energy 0.198632 Eh
Sum of electronic and zero-point Energies -930.406973 Eh
Sum of electronic and thermal Energies -930.383499 Eh
Sum of electronic and thermal Enthalpies -930.382555 Eh
Sum of electronic and thermal Free Energies -930.464988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4301 -1.6755 -2.0267 2.9933

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9666 -159.9634 -180.5833 -0.7620 -8.3696 2.3001

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