GENERAL INFO

Title: 000029953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 35 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: -1351.47773923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8119 2.0823 -2.8808 3.9897

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4221 -150.2917 -162.2013 0.5316 -2.8725 2.2314

JOB |

Energies

Energy Value Units
SCF Done: -1351.47764179 Eh
Zero-point correction 0.508830 Eh
Thermal correction to Energy 0.540441 Eh
Thermal correction to Enthalpy 0.541385 Eh
Thermal correction to Gibbs Free Energy 0.442707 Eh
Sum of electronic and zero-point Energies -1350.968812 Eh
Sum of electronic and thermal Energies -1350.937201 Eh
Sum of electronic and thermal Enthalpies -1350.936256 Eh
Sum of electronic and thermal Free Energies -1351.034935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9221 2.2331 -2.6892 3.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8209 -150.2453 -161.9468 0.9281 -2.8578 3.0129

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