GENERAL INFO

Title: 000124454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 I 1 O 4
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: -929.841737341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9367 -1.2123 -0.8101 3.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2285 -127.5615 -136.5205 1.4782 -9.4718 1.0351

JOB |

Energies

Energy Value Units
SCF Done: -929.841758225 Eh
Zero-point correction 0.270800 Eh
Thermal correction to Energy 0.290981 Eh
Thermal correction to Enthalpy 0.291925 Eh
Thermal correction to Gibbs Free Energy 0.219060 Eh
Sum of electronic and zero-point Energies -929.570958 Eh
Sum of electronic and thermal Energies -929.550777 Eh
Sum of electronic and thermal Enthalpies -929.549833 Eh
Sum of electronic and thermal Free Energies -929.622698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9016 -0.9502 1.1947 3.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4094 -127.4769 -135.5198 -6.3544 -8.2035 -4.2406

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