GENERAL INFO

Title: 000193423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 11 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: -464.709201236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1972 1.0709 0.9739 1.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8083 -42.7315 -41.6492 -1.0148 -2.6261 -2.0350

JOB |

Energies

Energy Value Units
SCF Done: -464.709195613 Eh
Zero-point correction 0.132831 Eh
Thermal correction to Energy 0.141001 Eh
Thermal correction to Enthalpy 0.141945 Eh
Thermal correction to Gibbs Free Energy 0.100516 Eh
Sum of electronic and zero-point Energies -464.576365 Eh
Sum of electronic and thermal Energies -464.568195 Eh
Sum of electronic and thermal Enthalpies -464.567251 Eh
Sum of electronic and thermal Free Energies -464.608679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2601 0.9381 -1.0300 1.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4475 -42.3793 -42.1840 1.1989 -3.0472 2.2115

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