GENERAL INFO

Title: 000182987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -857.064216813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9285 0.1915 -0.0106 6.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3264 -126.4121 -138.3336 0.5157 -0.0263 -0.4958

JOB |

Energies

Energy Value Units
SCF Done: -857.064221103 Eh
Zero-point correction 0.316115 Eh
Thermal correction to Energy 0.332905 Eh
Thermal correction to Enthalpy 0.333849 Eh
Thermal correction to Gibbs Free Energy 0.268192 Eh
Sum of electronic and zero-point Energies -856.748107 Eh
Sum of electronic and thermal Energies -856.731316 Eh
Sum of electronic and thermal Enthalpies -856.730372 Eh
Sum of electronic and thermal Free Energies -856.796029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9295 -0.1530 0.0100 6.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6850 -126.3940 -138.3509 -0.9407 0.0346 -0.2004

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