GENERAL INFO

Title: 000047353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 33 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: -1161.94629052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1521 -1.0464 0.0109 1.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1988 -143.8846 -141.0978 -0.7734 -4.5811 -3.5462

JOB |

Energies

Energy Value Units
SCF Done: -1161.94623215 Eh
Zero-point correction 0.480575 Eh
Thermal correction to Energy 0.506764 Eh
Thermal correction to Enthalpy 0.507708 Eh
Thermal correction to Gibbs Free Energy 0.420445 Eh
Sum of electronic and zero-point Energies -1161.465657 Eh
Sum of electronic and thermal Energies -1161.439469 Eh
Sum of electronic and thermal Enthalpies -1161.438524 Eh
Sum of electronic and thermal Free Energies -1161.525787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1210 1.0503 -0.0191 1.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0108 -143.7408 -141.5912 -0.6830 4.5051 3.4776

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