GENERAL INFO

Title: 000143894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 1 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: -754.623442335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5084 -1.5252 0.0266 1.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9072 -76.7158 -84.3488 -0.9353 -0.1842 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -754.623440208 Eh
Zero-point correction 0.230941 Eh
Thermal correction to Energy 0.246619 Eh
Thermal correction to Enthalpy 0.247563 Eh
Thermal correction to Gibbs Free Energy 0.186458 Eh
Sum of electronic and zero-point Energies -754.392499 Eh
Sum of electronic and thermal Energies -754.376821 Eh
Sum of electronic and thermal Enthalpies -754.375877 Eh
Sum of electronic and thermal Free Energies -754.436982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5062 -1.5257 0.0350 1.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1715 -77.0820 -84.3495 -0.4929 -0.1509 -0.0268

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