GENERAL INFO

Title: 000207371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14I4N2O4
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: -1149.02096123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3006 -5.8932 5.8699 8.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7132 -211.9587 -216.4715 26.4360 0.8052 6.5733

JOB |

Energies

Energy Value Units
SCF Done: -1149.02090332 Eh
Zero-point correction 0.284194 Eh
Thermal correction to Energy 0.314334 Eh
Thermal correction to Enthalpy 0.315278 Eh
Thermal correction to Gibbs Free Energy 0.212775 Eh
Sum of electronic and zero-point Energies -1148.736709 Eh
Sum of electronic and thermal Energies -1148.706569 Eh
Sum of electronic and thermal Enthalpies -1148.705625 Eh
Sum of electronic and thermal Free Energies -1148.808128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6434 -1.2091 8.3858 8.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.8198 -206.7598 -216.8163 17.4578 10.1285 3.7364

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