GENERAL INFO

Title: 000094518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 Cl 1 O 2 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: -1559.14803716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5958 2.1800 1.4489 3.0657

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3023 -150.2964 -129.2265 -9.9462 -4.2809 -12.6941

JOB |

Energies

Energy Value Units
SCF Done: -1559.14796406 Eh
Zero-point correction 0.336421 Eh
Thermal correction to Energy 0.359318 Eh
Thermal correction to Enthalpy 0.360263 Eh
Thermal correction to Gibbs Free Energy 0.276973 Eh
Sum of electronic and zero-point Energies -1558.811543 Eh
Sum of electronic and thermal Energies -1558.788646 Eh
Sum of electronic and thermal Enthalpies -1558.787702 Eh
Sum of electronic and thermal Free Energies -1558.870991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3697 -1.0743 1.6206 3.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0739 -135.7901 -132.3283 6.6104 -14.3011 0.5891

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