GENERAL INFO

Title: 000000853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 I 4 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: -978.344486741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8842 -1.8508 0.8424 2.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9461 -204.4136 -197.3755 8.0976 -10.3650 -4.0983

JOB |

Energies

Energy Value Units
SCF Done: -978.344446870 Eh
Zero-point correction 0.227872 Eh
Thermal correction to Energy 0.253770 Eh
Thermal correction to Enthalpy 0.254714 Eh
Thermal correction to Gibbs Free Energy 0.161412 Eh
Sum of electronic and zero-point Energies -978.116575 Eh
Sum of electronic and thermal Energies -978.090677 Eh
Sum of electronic and thermal Enthalpies -978.089733 Eh
Sum of electronic and thermal Free Energies -978.183035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0893 -1.6709 -0.7317 2.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0850 -205.7963 -198.1494 -6.5026 -10.6428 3.0722

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