GENERAL INFO

Title: 000039240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 I 1 O 2
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: -589.328500197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5647 2.2302 -1.5139 2.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0479 -100.4080 -98.2207 -11.0563 -5.0601 0.0875

JOB |

Energies

Energy Value Units
SCF Done: -589.328430789 Eh
Zero-point correction 0.241368 Eh
Thermal correction to Energy 0.253505 Eh
Thermal correction to Enthalpy 0.254449 Eh
Thermal correction to Gibbs Free Energy 0.201954 Eh
Sum of electronic and zero-point Energies -589.087063 Eh
Sum of electronic and thermal Energies -589.074926 Eh
Sum of electronic and thermal Enthalpies -589.073982 Eh
Sum of electronic and thermal Free Energies -589.126477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7677 1.6413 1.3299 2.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0106 -91.2004 -98.7159 0.5256 -6.9479 -2.4619

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