GENERAL INFO

Title: 000181042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -516.542498411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7025 0.2471 0.5916 2.7775

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3907 -99.5084 -94.3821 5.7256 0.6381 1.7425

JOB |

Energies

Energy Value Units
SCF Done: -516.542489837 Eh
Zero-point correction 0.279019 Eh
Thermal correction to Energy 0.292648 Eh
Thermal correction to Enthalpy 0.293592 Eh
Thermal correction to Gibbs Free Energy 0.238612 Eh
Sum of electronic and zero-point Energies -516.263471 Eh
Sum of electronic and thermal Energies -516.249842 Eh
Sum of electronic and thermal Enthalpies -516.248897 Eh
Sum of electronic and thermal Free Energies -516.303878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6655 -0.5089 0.5939 2.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9325 -96.7412 -94.3598 4.9112 -0.5036 1.9599

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