GENERAL INFO

Title: 000262898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H15NO2Si
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: -731.640097061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3610 -1.4254 1.9367 2.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0351 -72.6747 -67.7841 -0.1887 8.1222 4.1353

JOB |

Energies

Energy Value Units
SCF Done: -731.640089630 Eh
Zero-point correction 0.206213 Eh
Thermal correction to Energy 0.220987 Eh
Thermal correction to Enthalpy 0.221931 Eh
Thermal correction to Gibbs Free Energy 0.163595 Eh
Sum of electronic and zero-point Energies -731.433877 Eh
Sum of electronic and thermal Energies -731.419103 Eh
Sum of electronic and thermal Enthalpies -731.418158 Eh
Sum of electronic and thermal Free Energies -731.476495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1889 -1.9626 1.4227 2.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0174 -72.5866 -68.7455 -5.5066 7.3185 1.3201

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