GENERAL INFO

Title: 000281438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14I2O4
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: -1054.83356342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4554 2.6355 1.6957 3.1668

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4626 -162.7888 -171.2790 0.0457 1.3651 4.9322

JOB |

Energies

Energy Value Units
SCF Done: -1054.83344454 Eh
Zero-point correction 0.278591 Eh
Thermal correction to Energy 0.302229 Eh
Thermal correction to Enthalpy 0.303173 Eh
Thermal correction to Gibbs Free Energy 0.215944 Eh
Sum of electronic and zero-point Energies -1054.554854 Eh
Sum of electronic and thermal Energies -1054.531216 Eh
Sum of electronic and thermal Enthalpies -1054.530272 Eh
Sum of electronic and thermal Free Energies -1054.617500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0301 -0.8624 -0.3297 3.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5047 -181.2825 -173.2400 -3.6531 -1.0032 0.0814

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