GENERAL INFO

Title: 000208266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -1039.93106893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3152 -0.1763 -0.7826 6.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0439 -109.7449 -109.0875 0.0103 0.8278 0.1205

JOB |

Energies

Energy Value Units
SCF Done: -1039.93104942 Eh
Zero-point correction 0.345322 Eh
Thermal correction to Energy 0.362215 Eh
Thermal correction to Enthalpy 0.363159 Eh
Thermal correction to Gibbs Free Energy 0.301382 Eh
Sum of electronic and zero-point Energies -1039.585728 Eh
Sum of electronic and thermal Energies -1039.568834 Eh
Sum of electronic and thermal Enthalpies -1039.567890 Eh
Sum of electronic and thermal Free Energies -1039.629667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3040 -0.0251 0.8863 6.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6106 -109.7643 -109.0239 0.0045 1.0895 0.0442

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