GENERAL INFO

Title: 000042982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1617.73611238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5460 -0.7251 -1.8513 2.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9891 -158.4070 -151.6279 -6.6638 -5.8071 -8.6539

JOB |

Energies

Energy Value Units
SCF Done: -1617.73599324 Eh
Zero-point correction 0.402542 Eh
Thermal correction to Energy 0.427745 Eh
Thermal correction to Enthalpy 0.428689 Eh
Thermal correction to Gibbs Free Energy 0.343983 Eh
Sum of electronic and zero-point Energies -1617.333451 Eh
Sum of electronic and thermal Energies -1617.308248 Eh
Sum of electronic and thermal Enthalpies -1617.307304 Eh
Sum of electronic and thermal Free Energies -1617.392010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6865 1.7571 1.6675 2.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3038 -142.1967 -148.5036 -12.2479 -5.0441 -5.8581

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