GENERAL INFO

Title: 000106768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86364
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: -1192.61292229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9308 1.6702 1.5808 2.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7142 -114.9904 -128.6526 -2.9994 2.6297 -1.5130

JOB |

Energies

Energy Value Units
SCF Done: -1192.61282801 Eh
Zero-point correction 0.386712 Eh
Thermal correction to Energy 0.411673 Eh
Thermal correction to Enthalpy 0.412617 Eh
Thermal correction to Gibbs Free Energy 0.326939 Eh
Sum of electronic and zero-point Energies -1192.226116 Eh
Sum of electronic and thermal Energies -1192.201155 Eh
Sum of electronic and thermal Enthalpies -1192.200211 Eh
Sum of electronic and thermal Free Energies -1192.285889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8444 1.5699 -1.7267 2.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9792 -114.3272 -128.8932 3.9250 2.2863 0.4122

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