GENERAL INFO

Title: 000030781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1082.89108974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3893 0.0981 -1.2135 3.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0530 -179.1965 -203.9672 -0.3162 1.4905 3.3398

JOB |

Energies

Energy Value Units
SCF Done: -1082.89113431 Eh
Zero-point correction 0.279857 Eh
Thermal correction to Energy 0.305563 Eh
Thermal correction to Enthalpy 0.306507 Eh
Thermal correction to Gibbs Free Energy 0.216877 Eh
Sum of electronic and zero-point Energies -1082.611277 Eh
Sum of electronic and thermal Energies -1082.585572 Eh
Sum of electronic and thermal Enthalpies -1082.584628 Eh
Sum of electronic and thermal Free Energies -1082.674258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4818 0.9085 -0.1264 3.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1222 -179.6148 -197.0037 -1.4687 10.8968 -7.1031

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