GENERAL INFO

Title: 000187043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 O 4 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: -1135.82214683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3154 1.9245 -0.1281 1.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8739 -131.5900 -112.5168 1.2102 -2.0105 -1.5703

JOB |

Energies

Energy Value Units
SCF Done: -1135.82200280 Eh
Zero-point correction 0.330045 Eh
Thermal correction to Energy 0.353156 Eh
Thermal correction to Enthalpy 0.354100 Eh
Thermal correction to Gibbs Free Energy 0.275372 Eh
Sum of electronic and zero-point Energies -1135.491958 Eh
Sum of electronic and thermal Energies -1135.468847 Eh
Sum of electronic and thermal Enthalpies -1135.467903 Eh
Sum of electronic and thermal Free Energies -1135.546631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0346 -1.2728 1.4820 1.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9287 -117.5721 -125.9147 0.6729 2.6166 8.2215

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