GENERAL INFO

Title: 000184942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -816.167750329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0938 -4.1078 2.4852 5.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4850 -147.3681 -129.5255 -7.2602 2.2726 -2.5033

JOB |

Energies

Energy Value Units
SCF Done: -816.167741376 Eh
Zero-point correction 0.313704 Eh
Thermal correction to Energy 0.333848 Eh
Thermal correction to Enthalpy 0.334793 Eh
Thermal correction to Gibbs Free Energy 0.261625 Eh
Sum of electronic and zero-point Energies -815.854037 Eh
Sum of electronic and thermal Energies -815.833893 Eh
Sum of electronic and thermal Enthalpies -815.832949 Eh
Sum of electronic and thermal Free Energies -815.906117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1205 -3.9534 -2.7038 5.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7670 -148.0295 -129.6163 12.2456 6.1839 1.1218

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