GENERAL INFO

Title: 000026583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 I 1 N 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: -724.215628320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9211 3.0408 -0.9574 4.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2144 -121.9797 -114.1705 -17.7703 -3.1092 2.9829

JOB |

Energies

Energy Value Units
SCF Done: -724.215539026 Eh
Zero-point correction 0.327639 Eh
Thermal correction to Energy 0.348439 Eh
Thermal correction to Enthalpy 0.349384 Eh
Thermal correction to Gibbs Free Energy 0.270890 Eh
Sum of electronic and zero-point Energies -723.887900 Eh
Sum of electronic and thermal Energies -723.867100 Eh
Sum of electronic and thermal Enthalpies -723.866155 Eh
Sum of electronic and thermal Free Energies -723.944649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1507 1.8781 -2.2895 4.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3681 -113.6582 -118.3242 -10.8317 1.3005 3.8280

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