GENERAL INFO

Title: 000186765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 37 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: -975.012827878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0705 -0.7205 0.6952 1.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4447 -125.3511 -127.9975 -2.5239 2.5961 1.7175

JOB |

Energies

Energy Value Units
SCF Done: -975.012823668 Eh
Zero-point correction 0.498752 Eh
Thermal correction to Energy 0.525944 Eh
Thermal correction to Enthalpy 0.526889 Eh
Thermal correction to Gibbs Free Energy 0.437607 Eh
Sum of electronic and zero-point Energies -974.514072 Eh
Sum of electronic and thermal Energies -974.486879 Eh
Sum of electronic and thermal Enthalpies -974.485935 Eh
Sum of electronic and thermal Free Energies -974.575217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0683 0.7297 -0.6858 1.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4412 -125.3922 -127.9437 2.6223 -2.6193 1.7452

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