GENERAL INFO

Title: 000130871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 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: -1003.50737756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2725 -1.7072 -0.3546 2.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5613 -116.9512 -118.6308 2.0318 4.8475 2.7960

JOB |

Energies

Energy Value Units
SCF Done: -1003.50739337 Eh
Zero-point correction 0.328027 Eh
Thermal correction to Energy 0.348411 Eh
Thermal correction to Enthalpy 0.349355 Eh
Thermal correction to Gibbs Free Energy 0.277543 Eh
Sum of electronic and zero-point Energies -1003.179366 Eh
Sum of electronic and thermal Energies -1003.158983 Eh
Sum of electronic and thermal Enthalpies -1003.158039 Eh
Sum of electronic and thermal Free Energies -1003.229851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4788 1.2702 -0.9257 2.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3018 -116.8058 -120.5753 3.0715 -3.1457 -3.1953

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