GENERAL INFO

Title: 000034108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 22 N 1 O 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -736.550933625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3292 -0.0147 1.3965 9.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2217 -69.4891 -70.3481 -0.2922 1.4838 0.0173

JOB |

Energies

Energy Value Units
SCF Done: -736.550901990 Eh
Zero-point correction 0.293214 Eh
Thermal correction to Energy 0.310653 Eh
Thermal correction to Enthalpy 0.311597 Eh
Thermal correction to Gibbs Free Energy 0.246568 Eh
Sum of electronic and zero-point Energies -736.257688 Eh
Sum of electronic and thermal Energies -736.240249 Eh
Sum of electronic and thermal Enthalpies -736.239305 Eh
Sum of electronic and thermal Free Energies -736.304334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3254 -1.1481 -0.0115 10.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.0662 -70.5575 -69.4905 -1.4567 0.0262 0.0222

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