GENERAL INFO

Title: 000172831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 Cl 2 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: -1633.08958625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5305 0.2540 -1.8185 2.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7502 -91.8595 -96.7599 -13.4585 0.7003 -0.2050

JOB |

Energies

Energy Value Units
SCF Done: -1633.08960387 Eh
Zero-point correction 0.174049 Eh
Thermal correction to Energy 0.189647 Eh
Thermal correction to Enthalpy 0.190591 Eh
Thermal correction to Gibbs Free Energy 0.126668 Eh
Sum of electronic and zero-point Energies -1632.915555 Eh
Sum of electronic and thermal Energies -1632.899957 Eh
Sum of electronic and thermal Enthalpies -1632.899013 Eh
Sum of electronic and thermal Free Energies -1632.962936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5178 0.2480 -1.8297 2.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6148 -91.6207 -96.0729 -11.8548 -6.2960 1.7586

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