GENERAL INFO

Title: 000031696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1044.84325425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2057 1.6103 0.4589 2.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8623 -177.4368 -189.4158 8.8927 -5.6925 -15.9893

JOB |

Energies

Energy Value Units
SCF Done: -1044.84309665 Eh
Zero-point correction 0.270564 Eh
Thermal correction to Energy 0.296388 Eh
Thermal correction to Enthalpy 0.297333 Eh
Thermal correction to Gibbs Free Energy 0.208924 Eh
Sum of electronic and zero-point Energies -1044.572533 Eh
Sum of electronic and thermal Energies -1044.546708 Eh
Sum of electronic and thermal Enthalpies -1044.545764 Eh
Sum of electronic and thermal Free Energies -1044.634172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6215 -0.8287 0.3429 2.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0637 -170.1013 -194.5679 8.1550 12.5812 7.3010

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