GENERAL INFO

Title: 000157882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 31 N 1 O 6 Si 2
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: -1559.49856503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 0.8154 3.6163 3.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6763 -121.2371 -160.1889 -0.0493 0.0017 -0.8292

JOB |

Energies

Energy Value Units
SCF Done: -1559.49855670 Eh
Zero-point correction 0.432334 Eh
Thermal correction to Energy 0.464084 Eh
Thermal correction to Enthalpy 0.465028 Eh
Thermal correction to Gibbs Free Energy 0.362006 Eh
Sum of electronic and zero-point Energies -1559.066222 Eh
Sum of electronic and thermal Energies -1559.034473 Eh
Sum of electronic and thermal Enthalpies -1559.033529 Eh
Sum of electronic and thermal Free Energies -1559.136551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 -0.8876 3.5991 3.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6770 -121.2907 -160.2691 -0.0276 0.0036 1.6437

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