GENERAL INFO

Title: 000071673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 I 1 O 1
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: -630.703394554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4449 2.1687 -0.0001 2.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6793 -100.2299 -115.3645 -7.7395 0.0017 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -630.703231210 Eh
Zero-point correction 0.294571 Eh
Thermal correction to Energy 0.311237 Eh
Thermal correction to Enthalpy 0.312182 Eh
Thermal correction to Gibbs Free Energy 0.249175 Eh
Sum of electronic and zero-point Energies -630.408661 Eh
Sum of electronic and thermal Energies -630.391994 Eh
Sum of electronic and thermal Enthalpies -630.391050 Eh
Sum of electronic and thermal Free Energies -630.454056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9320 2.0085 0.0004 2.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2614 -96.2447 -115.3646 -1.2749 0.0007 0.0030

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