GENERAL INFO

Title: 000139182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 21 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: -661.000618579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3552 0.0713 -0.7214 0.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4467 -73.0603 -74.8454 0.4343 -0.6557 0.4303

JOB |

Energies

Energy Value Units
SCF Done: -661.000655287 Eh
Zero-point correction 0.273900 Eh
Thermal correction to Energy 0.290044 Eh
Thermal correction to Enthalpy 0.290989 Eh
Thermal correction to Gibbs Free Energy 0.230055 Eh
Sum of electronic and zero-point Energies -660.726755 Eh
Sum of electronic and thermal Energies -660.710611 Eh
Sum of electronic and thermal Enthalpies -660.709667 Eh
Sum of electronic and thermal Free Energies -660.770601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3335 0.0751 -0.7313 0.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4610 -72.9137 -74.9038 0.2983 0.9427 0.1577

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