GENERAL INFO

Title: 000043197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 I 1 O 3
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: -780.986699473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7554 0.5154 0.0428 1.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3593 -131.7102 -113.3966 3.9592 0.2329 -0.1357

JOB |

Energies

Energy Value Units
SCF Done: -780.986746196 Eh
Zero-point correction 0.300496 Eh
Thermal correction to Energy 0.319926 Eh
Thermal correction to Enthalpy 0.320870 Eh
Thermal correction to Gibbs Free Energy 0.246692 Eh
Sum of electronic and zero-point Energies -780.686250 Eh
Sum of electronic and thermal Energies -780.666820 Eh
Sum of electronic and thermal Enthalpies -780.665876 Eh
Sum of electronic and thermal Free Energies -780.740054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8051 0.3026 0.0326 1.8306

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5590 -130.3159 -113.3931 4.4544 0.1311 -0.0115

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