GENERAL INFO

Title: 000043199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29454
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: -780.990474772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7003 0.4794 0.0374 1.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3336 -122.3325 -121.7771 4.4235 -3.5003 8.1359

JOB |

Energies

Energy Value Units
SCF Done: -780.990327868 Eh
Zero-point correction 0.299534 Eh
Thermal correction to Energy 0.318857 Eh
Thermal correction to Enthalpy 0.319802 Eh
Thermal correction to Gibbs Free Energy 0.246008 Eh
Sum of electronic and zero-point Energies -780.690794 Eh
Sum of electronic and thermal Energies -780.671471 Eh
Sum of electronic and thermal Enthalpies -780.670526 Eh
Sum of electronic and thermal Free Energies -780.744320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7560 -0.1955 -0.0352 1.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5349 -120.0968 -122.3220 -4.3244 4.8225 7.3587

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