GENERAL INFO

Title: 000121972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 I 1 N 2 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: -702.215564847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5519 -0.2682 -2.2817 2.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2466 -110.6950 -118.7224 0.4953 2.0031 -1.5058

JOB |

Energies

Energy Value Units
SCF Done: -702.215452567 Eh
Zero-point correction 0.311339 Eh
Thermal correction to Energy 0.330169 Eh
Thermal correction to Enthalpy 0.331114 Eh
Thermal correction to Gibbs Free Energy 0.262055 Eh
Sum of electronic and zero-point Energies -701.904114 Eh
Sum of electronic and thermal Energies -701.885283 Eh
Sum of electronic and thermal Enthalpies -701.884339 Eh
Sum of electronic and thermal Free Energies -701.953398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8774 1.8784 -1.8405 2.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9064 -115.0394 -114.9972 3.0317 -4.7334 4.4288

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