GENERAL INFO

Title: 000087617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -1175.02104394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1519 -4.1002 -0.1077 4.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4212 -87.1840 -79.2507 0.8726 0.2639 -0.1671

JOB |

Energies

Energy Value Units
SCF Done: -1175.02105119 Eh
Zero-point correction 0.209012 Eh
Thermal correction to Energy 0.224440 Eh
Thermal correction to Enthalpy 0.225384 Eh
Thermal correction to Gibbs Free Energy 0.163408 Eh
Sum of electronic and zero-point Energies -1174.812039 Eh
Sum of electronic and thermal Energies -1174.796612 Eh
Sum of electronic and thermal Enthalpies -1174.795667 Eh
Sum of electronic and thermal Free Energies -1174.857643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3563 4.0388 0.0145 4.2605

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7269 -86.7163 -79.2461 2.4174 -0.1972 -0.0042

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