GENERAL INFO

Title: 000079684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -1555.93122268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9799 -2.4253 2.1081 3.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6124 -76.6363 -84.0415 -6.3480 -1.5533 3.1359

JOB |

Energies

Energy Value Units
SCF Done: -1555.93121470 Eh
Zero-point correction 0.146442 Eh
Thermal correction to Energy 0.160451 Eh
Thermal correction to Enthalpy 0.161395 Eh
Thermal correction to Gibbs Free Energy 0.102586 Eh
Sum of electronic and zero-point Energies -1555.784772 Eh
Sum of electronic and thermal Energies -1555.770764 Eh
Sum of electronic and thermal Enthalpies -1555.769819 Eh
Sum of electronic and thermal Free Energies -1555.828629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9420 2.9150 -1.4079 3.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3508 -78.4521 -81.6553 7.3208 2.1311 4.2171

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