GENERAL INFO

Title: 000139363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -582.509500413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1181 0.4870 -0.7561 0.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0855 -61.2874 -60.3461 -1.0385 0.8845 1.3909

JOB |

Energies

Energy Value Units
SCF Done: -582.509533377 Eh
Zero-point correction 0.218975 Eh
Thermal correction to Energy 0.232434 Eh
Thermal correction to Enthalpy 0.233378 Eh
Thermal correction to Gibbs Free Energy 0.179186 Eh
Sum of electronic and zero-point Energies -582.290558 Eh
Sum of electronic and thermal Energies -582.277100 Eh
Sum of electronic and thermal Enthalpies -582.276155 Eh
Sum of electronic and thermal Free Energies -582.330348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1342 -0.2995 -0.8456 0.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0153 -60.5712 -61.0990 -0.8416 -1.2096 -1.4467

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