GENERAL INFO

Title: 000087367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 N 1 O 5 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: -1192.63659727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1813 -0.6590 -3.4006 3.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1323 -112.2383 -130.9859 7.9394 0.2095 -5.7930

JOB |

Energies

Energy Value Units
SCF Done: -1192.63645023 Eh
Zero-point correction 0.387642 Eh
Thermal correction to Energy 0.412835 Eh
Thermal correction to Enthalpy 0.413780 Eh
Thermal correction to Gibbs Free Energy 0.325723 Eh
Sum of electronic and zero-point Energies -1192.248808 Eh
Sum of electronic and thermal Energies -1192.223615 Eh
Sum of electronic and thermal Enthalpies -1192.222671 Eh
Sum of electronic and thermal Free Energies -1192.310727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0952 1.0156 -3.3151 3.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4375 -114.4766 -129.7870 8.0060 0.6969 7.8491

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