GENERAL INFO

Title: 000030741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 21 I 1 N 1 Si 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: -672.206496520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9835 -4.0961 -0.4119 4.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1420 -75.1076 -83.4550 -5.2008 -1.1783 1.0487

JOB |

Energies

Energy Value Units
SCF Done: -672.206601711 Eh
Zero-point correction 0.279823 Eh
Thermal correction to Energy 0.296853 Eh
Thermal correction to Enthalpy 0.297797 Eh
Thermal correction to Gibbs Free Energy 0.233563 Eh
Sum of electronic and zero-point Energies -671.926778 Eh
Sum of electronic and thermal Energies -671.909749 Eh
Sum of electronic and thermal Enthalpies -671.908805 Eh
Sum of electronic and thermal Free Energies -671.973039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5278 5.5072 0.2542 8.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1543 -68.5171 -83.5705 -2.8485 0.1142 0.8672

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