GENERAL INFO

Title: 000282196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18INO2
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: -683.828320022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8294 -1.6624 -0.7319 1.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1892 -107.2689 -119.1400 1.9285 7.9812 -1.0427

JOB |

Energies

Energy Value Units
SCF Done: -683.828237764 Eh
Zero-point correction 0.282504 Eh
Thermal correction to Energy 0.298875 Eh
Thermal correction to Enthalpy 0.299819 Eh
Thermal correction to Gibbs Free Energy 0.237802 Eh
Sum of electronic and zero-point Energies -683.545734 Eh
Sum of electronic and thermal Energies -683.529363 Eh
Sum of electronic and thermal Enthalpies -683.528419 Eh
Sum of electronic and thermal Free Energies -683.590436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2504 1.5725 -1.2042 1.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3016 -107.4435 -108.6680 -11.2573 -3.6540 -3.0708

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