GENERAL INFO

Title: 000169237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 N 1 O 3 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: -924.506372482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0747 0.5726 -2.0218 2.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3441 -82.7096 -101.5753 -2.3913 -3.3206 -0.2854

JOB |

Energies

Energy Value Units
SCF Done: -924.506352741 Eh
Zero-point correction 0.294259 Eh
Thermal correction to Energy 0.315270 Eh
Thermal correction to Enthalpy 0.316214 Eh
Thermal correction to Gibbs Free Energy 0.240013 Eh
Sum of electronic and zero-point Energies -924.212094 Eh
Sum of electronic and thermal Energies -924.191083 Eh
Sum of electronic and thermal Enthalpies -924.190138 Eh
Sum of electronic and thermal Free Energies -924.266340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0844 -0.6243 2.0057 2.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4528 -82.6621 -101.7109 2.3555 2.8883 0.3232

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