GENERAL INFO

Title: 000184745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 O 2 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: -1152.66253267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6149 1.4824 0.5527 3.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0435 -137.2875 -132.4676 -2.3609 -1.2942 -8.4138

JOB |

Energies

Energy Value Units
SCF Done: -1152.66242127 Eh
Zero-point correction 0.314503 Eh
Thermal correction to Energy 0.336807 Eh
Thermal correction to Enthalpy 0.337751 Eh
Thermal correction to Gibbs Free Energy 0.261677 Eh
Sum of electronic and zero-point Energies -1152.347918 Eh
Sum of electronic and thermal Energies -1152.325614 Eh
Sum of electronic and thermal Enthalpies -1152.324670 Eh
Sum of electronic and thermal Free Energies -1152.400745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5812 -1.6572 0.0823 3.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2647 -140.0278 -130.1613 -2.0727 -1.1156 7.6861

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