GENERAL INFO

Title: 000268515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10I2O3
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: -787.024858959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2510 -0.8351 -1.4354 2.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8468 -139.9679 -130.8450 1.5910 6.3194 2.8533

JOB |

Energies

Energy Value Units
SCF Done: -787.024644927 Eh
Zero-point correction 0.202082 Eh
Thermal correction to Energy 0.220147 Eh
Thermal correction to Enthalpy 0.221091 Eh
Thermal correction to Gibbs Free Energy 0.150710 Eh
Sum of electronic and zero-point Energies -786.822563 Eh
Sum of electronic and thermal Energies -786.804498 Eh
Sum of electronic and thermal Enthalpies -786.803554 Eh
Sum of electronic and thermal Free Energies -786.873935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5082 -1.5997 1.7313 2.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4786 -128.4145 -135.8162 -5.2242 -4.6590 1.4745

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