GENERAL INFO

Title: 000170695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102272
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: -1442.81975369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4634 -2.2080 3.0500 3.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6756 -108.1215 -123.2581 3.1843 1.8052 8.7925

JOB |

Energies

Energy Value Units
SCF Done: -1442.81966689 Eh
Zero-point correction 0.287972 Eh
Thermal correction to Energy 0.309062 Eh
Thermal correction to Enthalpy 0.310006 Eh
Thermal correction to Gibbs Free Energy 0.232785 Eh
Sum of electronic and zero-point Energies -1442.531695 Eh
Sum of electronic and thermal Energies -1442.510605 Eh
Sum of electronic and thermal Enthalpies -1442.509661 Eh
Sum of electronic and thermal Free Energies -1442.586881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2562 -2.2501 3.0435 3.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2396 -106.4647 -123.1016 3.7079 0.4105 8.2378

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