GENERAL INFO

Title: 000018394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 N 1 O 2 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: -810.149973982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3264 -2.5649 -0.0767 2.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4602 -85.8938 -83.2530 14.7864 0.2734 -0.2423

JOB |

Energies

Energy Value Units
SCF Done: -810.149990941 Eh
Zero-point correction 0.261581 Eh
Thermal correction to Energy 0.279406 Eh
Thermal correction to Enthalpy 0.280351 Eh
Thermal correction to Gibbs Free Energy 0.213588 Eh
Sum of electronic and zero-point Energies -809.888410 Eh
Sum of electronic and thermal Energies -809.870584 Eh
Sum of electronic and thermal Enthalpies -809.869640 Eh
Sum of electronic and thermal Free Energies -809.936403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3050 -2.5687 0.0036 2.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4269 -86.1735 -83.2427 15.5817 -0.1135 -0.0419

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