GENERAL INFO

Title: 000089018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -1442.83256820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2536 -0.0005 1.0371 1.6270

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3846 -107.8521 -114.0873 0.0082 9.8665 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -1442.83253259 Eh
Zero-point correction 0.287997 Eh
Thermal correction to Energy 0.309633 Eh
Thermal correction to Enthalpy 0.310578 Eh
Thermal correction to Gibbs Free Energy 0.230257 Eh
Sum of electronic and zero-point Energies -1442.544536 Eh
Sum of electronic and thermal Energies -1442.522899 Eh
Sum of electronic and thermal Enthalpies -1442.521955 Eh
Sum of electronic and thermal Free Energies -1442.602276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1451 -0.0016 1.1575 1.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9668 -107.8514 -112.4164 0.0136 -8.9004 0.0077

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