GENERAL INFO

Title: 000094078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 Cl 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: -1369.59374153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0095 -0.6643 2.9850 3.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6713 -122.2193 -122.0451 0.0026 0.0311 -1.0866

JOB |

Energies

Energy Value Units
SCF Done: -1369.59377053 Eh
Zero-point correction 0.300307 Eh
Thermal correction to Energy 0.318601 Eh
Thermal correction to Enthalpy 0.319546 Eh
Thermal correction to Gibbs Free Energy 0.253687 Eh
Sum of electronic and zero-point Energies -1369.293463 Eh
Sum of electronic and thermal Energies -1369.275169 Eh
Sum of electronic and thermal Enthalpies -1369.274225 Eh
Sum of electronic and thermal Free Energies -1369.340084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -1.3564 2.7401 3.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6707 -121.0685 -122.0153 0.0068 -0.0018 -1.7817

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