GENERAL INFO

Title: 000130029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 I 1 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -573.130676887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9625 -0.2460 1.0542 5.0792

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2961 -90.9746 -90.5443 0.8455 -1.9770 -0.1874

JOB |

Energies

Energy Value Units
SCF Done: -573.130589545 Eh
Zero-point correction 0.313348 Eh
Thermal correction to Energy 0.330536 Eh
Thermal correction to Enthalpy 0.331480 Eh
Thermal correction to Gibbs Free Energy 0.266409 Eh
Sum of electronic and zero-point Energies -572.817241 Eh
Sum of electronic and thermal Energies -572.800053 Eh
Sum of electronic and thermal Enthalpies -572.799109 Eh
Sum of electronic and thermal Free Energies -572.864180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4706 0.0041 0.8991 11.5058

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9341 -91.0238 -90.6693 -0.0087 -2.6315 -0.0795

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