GENERAL INFO

Title: 000055436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 33 Cl 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: -1755.60570059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1470 0.5032 -4.0918 4.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4947 -153.5723 -169.4025 4.1251 -1.2903 -0.6516

JOB |

Energies

Energy Value Units
SCF Done: -1755.60563178 Eh
Zero-point correction 0.486309 Eh
Thermal correction to Energy 0.518218 Eh
Thermal correction to Enthalpy 0.519162 Eh
Thermal correction to Gibbs Free Energy 0.417202 Eh
Sum of electronic and zero-point Energies -1755.119323 Eh
Sum of electronic and thermal Energies -1755.087414 Eh
Sum of electronic and thermal Enthalpies -1755.086469 Eh
Sum of electronic and thermal Free Energies -1755.188430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2752 0.0028 4.1154 4.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6179 -159.4242 -168.8637 4.0866 -1.7801 -1.2230

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