GENERAL INFO

Title: 000067509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 3 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: -805.597744727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4317 0.0050 -0.0014 7.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7143 -71.8285 -71.8485 -0.0023 0.0051 0.0147

JOB |

Energies

Energy Value Units
SCF Done: -805.597714745 Eh
Zero-point correction 0.196414 Eh
Thermal correction to Energy 0.206746 Eh
Thermal correction to Enthalpy 0.207690 Eh
Thermal correction to Gibbs Free Energy 0.161375 Eh
Sum of electronic and zero-point Energies -805.401301 Eh
Sum of electronic and thermal Energies -805.390969 Eh
Sum of electronic and thermal Enthalpies -805.390024 Eh
Sum of electronic and thermal Free Energies -805.436339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 0.0089 7.4318 7.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8211 -71.8565 -78.1816 0.0045 -0.0028 -0.0055

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