GENERAL INFO

Title: 000052822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 31 Cl 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1582.46124181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9523 -2.5056 -1.5665 13.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9265 -132.1487 -131.1369 -22.7039 2.0646 1.3694

JOB |

Energies

Energy Value Units
SCF Done: -1582.46124250 Eh
Zero-point correction 0.458810 Eh
Thermal correction to Energy 0.484343 Eh
Thermal correction to Enthalpy 0.485287 Eh
Thermal correction to Gibbs Free Energy 0.401643 Eh
Sum of electronic and zero-point Energies -1582.002432 Eh
Sum of electronic and thermal Energies -1581.976900 Eh
Sum of electronic and thermal Enthalpies -1581.975956 Eh
Sum of electronic and thermal Free Energies -1582.059599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9528 -9.6450 -1.8154 12.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6856 -116.5572 -130.5005 31.2762 0.3687 0.2576

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