GENERAL INFO

Title: 000261651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14I2O3
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: -941.646120773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1345 -1.0459 0.0859 1.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3271 -156.3360 -165.0320 4.3634 11.1760 0.5047

JOB |

Energies

Energy Value Units
SCF Done: -941.646108217 Eh
Zero-point correction 0.268834 Eh
Thermal correction to Energy 0.290932 Eh
Thermal correction to Enthalpy 0.291877 Eh
Thermal correction to Gibbs Free Energy 0.212828 Eh
Sum of electronic and zero-point Energies -941.377274 Eh
Sum of electronic and thermal Energies -941.355176 Eh
Sum of electronic and thermal Enthalpies -941.354232 Eh
Sum of electronic and thermal Free Energies -941.433280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3005 0.6282 0.7974 1.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6377 -164.5795 -160.6866 8.5949 -2.9821 4.9062

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