GENERAL INFO

Title: 000122595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 2 O 4 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: -1014.43020414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4271 1.3128 0.3430 1.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7619 -87.8183 -96.7690 2.1839 -3.1839 1.5788

JOB |

Energies

Energy Value Units
SCF Done: -1014.43020726 Eh
Zero-point correction 0.260488 Eh
Thermal correction to Energy 0.281841 Eh
Thermal correction to Enthalpy 0.282786 Eh
Thermal correction to Gibbs Free Energy 0.204985 Eh
Sum of electronic and zero-point Energies -1014.169720 Eh
Sum of electronic and thermal Energies -1014.148366 Eh
Sum of electronic and thermal Enthalpies -1014.147422 Eh
Sum of electronic and thermal Free Energies -1014.225223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6880 1.2268 -0.2138 1.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5779 -87.7041 -97.1531 2.1177 -2.4179 -1.1872

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