GENERAL INFO

Title: 000005847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2 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: -1053.58297210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3139 -0.6992 -1.1413 1.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1139 -114.5353 -110.3231 1.0267 2.0689 4.4656

JOB |

Energies

Energy Value Units
SCF Done: -1053.58294956 Eh
Zero-point correction 0.281855 Eh
Thermal correction to Energy 0.300173 Eh
Thermal correction to Enthalpy 0.301117 Eh
Thermal correction to Gibbs Free Energy 0.236346 Eh
Sum of electronic and zero-point Energies -1053.301095 Eh
Sum of electronic and thermal Energies -1053.282776 Eh
Sum of electronic and thermal Enthalpies -1053.281832 Eh
Sum of electronic and thermal Free Energies -1053.346604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2859 0.7803 -1.1213 1.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8107 -114.1291 -110.6008 0.7904 -1.5996 -4.6941

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