GENERAL INFO

Title: 000105549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 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: -1233.77918345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3942 -1.6294 -1.4393 3.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7412 -122.6540 -149.2088 1.6916 -6.8963 1.0506

JOB |

Energies

Energy Value Units
SCF Done: -1233.77914197 Eh
Zero-point correction 0.429542 Eh
Thermal correction to Energy 0.456651 Eh
Thermal correction to Enthalpy 0.457595 Eh
Thermal correction to Gibbs Free Energy 0.363114 Eh
Sum of electronic and zero-point Energies -1233.349600 Eh
Sum of electronic and thermal Energies -1233.322491 Eh
Sum of electronic and thermal Enthalpies -1233.321547 Eh
Sum of electronic and thermal Free Energies -1233.416028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3080 1.5507 -1.6524 3.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8606 -122.9476 -149.0003 2.7832 5.7154 -3.6172

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