GENERAL INFO

Title: 000030324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 27 N 1 O 2 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: -1180.39295889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0225 -2.1617 0.5045 2.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6740 -113.0436 -108.8485 0.0419 -0.3880 -1.5692

JOB |

Energies

Energy Value Units
SCF Done: -1180.39289624 Eh
Zero-point correction 0.356506 Eh
Thermal correction to Energy 0.380913 Eh
Thermal correction to Enthalpy 0.381857 Eh
Thermal correction to Gibbs Free Energy 0.298940 Eh
Sum of electronic and zero-point Energies -1180.036390 Eh
Sum of electronic and thermal Energies -1180.011984 Eh
Sum of electronic and thermal Enthalpies -1180.011039 Eh
Sum of electronic and thermal Free Energies -1180.093956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0245 -2.0793 -0.7770 2.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6765 -113.5627 -108.5695 0.0165 -0.3860 0.8842

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