GENERAL INFO

Title: 000087410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 25 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: -1408.39075628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6771 2.5527 -2.0937 4.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3564 -120.0959 -112.5265 9.0801 -4.4039 8.2702

JOB |

Energies

Energy Value Units
SCF Done: -1408.39069977 Eh
Zero-point correction 0.347222 Eh
Thermal correction to Energy 0.370726 Eh
Thermal correction to Enthalpy 0.371670 Eh
Thermal correction to Gibbs Free Energy 0.289686 Eh
Sum of electronic and zero-point Energies -1408.043478 Eh
Sum of electronic and thermal Energies -1408.019974 Eh
Sum of electronic and thermal Enthalpies -1408.019030 Eh
Sum of electronic and thermal Free Energies -1408.101014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2262 -0.4166 0.1550 4.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9553 -107.7061 -109.5544 1.5130 0.9202 1.3014

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