GENERAL INFO

Title: 000003603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 F 1 N 1 O 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: -1299.18342853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2087 3.5791 0.1737 3.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5686 -164.5571 -148.3316 5.2583 1.9670 2.2732

JOB |

Energies

Energy Value Units
SCF Done: -1299.18342026 Eh
Zero-point correction 0.481468 Eh
Thermal correction to Energy 0.507195 Eh
Thermal correction to Enthalpy 0.508139 Eh
Thermal correction to Gibbs Free Energy 0.422144 Eh
Sum of electronic and zero-point Energies -1298.701952 Eh
Sum of electronic and thermal Energies -1298.676225 Eh
Sum of electronic and thermal Enthalpies -1298.675281 Eh
Sum of electronic and thermal Free Energies -1298.761276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2226 -3.5625 0.3388 3.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4957 -165.1993 -148.2638 5.2680 -2.2434 -1.3374

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