GENERAL INFO

Title: 000275724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13I
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: -780.312562731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2206 0.0031 -0.7049 2.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8525 -132.3214 -118.2021 -0.0168 1.3903 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -780.312469240 Eh
Zero-point correction 0.261324 Eh
Thermal correction to Energy 0.276575 Eh
Thermal correction to Enthalpy 0.277519 Eh
Thermal correction to Gibbs Free Energy 0.217422 Eh
Sum of electronic and zero-point Energies -780.051145 Eh
Sum of electronic and thermal Energies -780.035894 Eh
Sum of electronic and thermal Enthalpies -780.034950 Eh
Sum of electronic and thermal Free Energies -780.095047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2934 0.0001 0.4184 2.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3983 -132.3235 -118.2101 -0.0012 2.7570 -0.0004

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