GENERAL INFO

Title: 000017181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 28 N 2 O 1 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: -1160.55255189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0081 -0.0054 2.2841 2.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5953 -104.0861 -108.2406 1.0496 -0.0059 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1160.55250855 Eh
Zero-point correction 0.371237 Eh
Thermal correction to Energy 0.396292 Eh
Thermal correction to Enthalpy 0.397236 Eh
Thermal correction to Gibbs Free Energy 0.313561 Eh
Sum of electronic and zero-point Energies -1160.181271 Eh
Sum of electronic and thermal Energies -1160.156216 Eh
Sum of electronic and thermal Enthalpies -1160.155272 Eh
Sum of electronic and thermal Free Energies -1160.238947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0131 0.0111 -2.2847 2.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6589 -104.0235 -108.2924 -0.6488 -0.0224 0.0314

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