GENERAL INFO

Title: 000133056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 I 1 N 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: -763.243836024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6383 1.8213 -0.4477 2.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7452 -128.3086 -131.4359 -3.5572 7.2863 9.9234

JOB |

Energies

Energy Value Units
SCF Done: -763.243668880 Eh
Zero-point correction 0.343601 Eh
Thermal correction to Energy 0.362695 Eh
Thermal correction to Enthalpy 0.363640 Eh
Thermal correction to Gibbs Free Energy 0.293888 Eh
Sum of electronic and zero-point Energies -762.900068 Eh
Sum of electronic and thermal Energies -762.880974 Eh
Sum of electronic and thermal Enthalpies -762.880029 Eh
Sum of electronic and thermal Free Energies -762.949781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3538 0.8071 -0.1123 2.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5650 -124.8713 -125.9026 4.8821 10.0320 -4.4760

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