GENERAL INFO

Title: 000182984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -779.760051746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4094 -0.0858 0.0921 6.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8232 -116.3823 -126.1085 0.0705 0.5689 -2.6284

JOB |

Energies

Energy Value Units
SCF Done: -779.760009590 Eh
Zero-point correction 0.280522 Eh
Thermal correction to Energy 0.296726 Eh
Thermal correction to Enthalpy 0.297670 Eh
Thermal correction to Gibbs Free Energy 0.236132 Eh
Sum of electronic and zero-point Energies -779.479488 Eh
Sum of electronic and thermal Energies -779.463284 Eh
Sum of electronic and thermal Enthalpies -779.462340 Eh
Sum of electronic and thermal Free Energies -779.523878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4096 0.0350 0.1195 6.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5562 -116.2676 -126.2094 -0.1362 -0.9812 2.4085

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