GENERAL INFO

Title: 000143895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -829.750870619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2112 2.6079 -0.0065 2.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9489 -82.5685 -89.7413 -6.0828 -0.0159 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -829.750858169 Eh
Zero-point correction 0.235120 Eh
Thermal correction to Energy 0.251730 Eh
Thermal correction to Enthalpy 0.252674 Eh
Thermal correction to Gibbs Free Energy 0.189681 Eh
Sum of electronic and zero-point Energies -829.515738 Eh
Sum of electronic and thermal Energies -829.499128 Eh
Sum of electronic and thermal Enthalpies -829.498184 Eh
Sum of electronic and thermal Free Energies -829.561178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2449 -2.6050 0.0030 2.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2317 -82.9177 -89.7411 6.9802 0.0177 0.0144

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