GENERAL INFO

Title: 000219191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14I2O3
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: -751.362574029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2145 -0.9926 -0.0397 1.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2604 -135.8918 -136.2235 6.3377 -11.9882 -6.5804

JOB |

Energies

Energy Value Units
SCF Done: -751.362598620 Eh
Zero-point correction 0.239165 Eh
Thermal correction to Energy 0.258928 Eh
Thermal correction to Enthalpy 0.259872 Eh
Thermal correction to Gibbs Free Energy 0.185034 Eh
Sum of electronic and zero-point Energies -751.123434 Eh
Sum of electronic and thermal Energies -751.103671 Eh
Sum of electronic and thermal Enthalpies -751.102727 Eh
Sum of electronic and thermal Free Energies -751.177565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0808 -0.3623 0.9463 1.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3438 -137.0604 -140.8784 -11.2755 0.0590 -3.8376

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