GENERAL INFO

Title: 000083661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55261
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: -582.505799950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2022 0.2469 -0.4477 0.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4128 -61.9129 -61.1707 0.4952 -0.3300 -1.2345

JOB |

Energies

Energy Value Units
SCF Done: -582.505728580 Eh
Zero-point correction 0.217744 Eh
Thermal correction to Energy 0.229962 Eh
Thermal correction to Enthalpy 0.230907 Eh
Thermal correction to Gibbs Free Energy 0.179600 Eh
Sum of electronic and zero-point Energies -582.287984 Eh
Sum of electronic and thermal Energies -582.275766 Eh
Sum of electronic and thermal Enthalpies -582.274822 Eh
Sum of electronic and thermal Free Energies -582.326128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1472 0.2908 0.4429 0.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2607 -61.8710 -61.3050 -0.0922 -0.4091 1.2213

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