GENERAL INFO

Title: 000119550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 I 1 N 2 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: -742.433187378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1183 1.8442 0.7549 4.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0829 -117.6132 -125.3312 -2.6477 -2.8110 -1.1491

JOB |

Energies

Energy Value Units
SCF Done: -742.433317685 Eh
Zero-point correction 0.346383 Eh
Thermal correction to Energy 0.367043 Eh
Thermal correction to Enthalpy 0.367987 Eh
Thermal correction to Gibbs Free Energy 0.294499 Eh
Sum of electronic and zero-point Energies -742.086934 Eh
Sum of electronic and thermal Energies -742.066275 Eh
Sum of electronic and thermal Enthalpies -742.065331 Eh
Sum of electronic and thermal Free Energies -742.138819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9376 -2.2462 0.6161 4.5749

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2703 -117.8567 -125.3417 -3.2654 3.7356 1.4096

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