GENERAL INFO

Title: 000260883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18N2O4Si
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: -1014.54126047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6779 -3.6036 -1.1007 5.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5134 -100.9085 -84.8531 -2.3207 9.9421 -2.6828

JOB |

Energies

Energy Value Units
SCF Done: -1014.54122707 Eh
Zero-point correction 0.266423 Eh
Thermal correction to Energy 0.286056 Eh
Thermal correction to Enthalpy 0.287000 Eh
Thermal correction to Gibbs Free Energy 0.217302 Eh
Sum of electronic and zero-point Energies -1014.274805 Eh
Sum of electronic and thermal Energies -1014.255171 Eh
Sum of electronic and thermal Enthalpies -1014.254227 Eh
Sum of electronic and thermal Free Energies -1014.323925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7104 -3.3719 1.6107 5.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9568 -99.4341 -90.0838 5.3136 10.5364 5.6485

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