GENERAL INFO

Title: 000110043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 23 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -775.464965811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5946 -0.7264 0.0366 0.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2031 -86.2855 -83.1432 -1.2757 -1.0191 -0.4193

JOB |

Energies

Energy Value Units
SCF Done: -775.464938828 Eh
Zero-point correction 0.306275 Eh
Thermal correction to Energy 0.324955 Eh
Thermal correction to Enthalpy 0.325899 Eh
Thermal correction to Gibbs Free Energy 0.259406 Eh
Sum of electronic and zero-point Energies -775.158664 Eh
Sum of electronic and thermal Energies -775.139984 Eh
Sum of electronic and thermal Enthalpies -775.139039 Eh
Sum of electronic and thermal Free Energies -775.205533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5958 -0.7177 -0.1117 0.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1388 -86.4652 -83.1423 1.2634 -0.8309 0.2343

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