GENERAL INFO

Title: 000116911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -1229.02244914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1430 -0.1251 1.3620 2.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5402 -118.4725 -148.3270 0.6322 4.9361 -0.3026

JOB |

Energies

Energy Value Units
SCF Done: -1229.02243136 Eh
Zero-point correction 0.344567 Eh
Thermal correction to Energy 0.367418 Eh
Thermal correction to Enthalpy 0.368362 Eh
Thermal correction to Gibbs Free Energy 0.289097 Eh
Sum of electronic and zero-point Energies -1228.677864 Eh
Sum of electronic and thermal Energies -1228.655013 Eh
Sum of electronic and thermal Enthalpies -1228.654069 Eh
Sum of electronic and thermal Free Energies -1228.733335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1339 -0.1738 1.3714 2.5426

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2679 -118.5067 -148.3272 0.8507 4.4444 -0.4203

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