GENERAL INFO

Title: 000123514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 2 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: -730.459509976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2303 5.4322 -0.0337 5.8723

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9878 -72.1649 -66.9784 -8.9924 -0.1844 0.1230

JOB |

Energies

Energy Value Units
SCF Done: -730.459501019 Eh
Zero-point correction 0.185404 Eh
Thermal correction to Energy 0.198425 Eh
Thermal correction to Enthalpy 0.199369 Eh
Thermal correction to Gibbs Free Energy 0.146106 Eh
Sum of electronic and zero-point Energies -730.274097 Eh
Sum of electronic and thermal Energies -730.261076 Eh
Sum of electronic and thermal Enthalpies -730.260132 Eh
Sum of electronic and thermal Free Energies -730.313395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9507 5.5361 -0.1623 5.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9801 -73.6164 -66.9916 10.0485 -0.5178 0.2556

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