GENERAL INFO

Title: 000228368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24INO2
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: -687.428981174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4444 -3.4255 0.0571 4.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2660 -117.2054 -113.8257 11.3733 -0.3309 0.0446

JOB |

Energies

Energy Value Units
SCF Done: -687.428991128 Eh
Zero-point correction 0.346856 Eh
Thermal correction to Energy 0.368029 Eh
Thermal correction to Enthalpy 0.368973 Eh
Thermal correction to Gibbs Free Energy 0.290440 Eh
Sum of electronic and zero-point Energies -687.082135 Eh
Sum of electronic and thermal Energies -687.060962 Eh
Sum of electronic and thermal Enthalpies -687.060018 Eh
Sum of electronic and thermal Free Energies -687.138551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5390 -3.3563 -0.0103 4.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4114 -117.4584 -113.8252 -21.0177 -0.2101 0.0032

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