GENERAL INFO

Title: 000087354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -828.604994745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9312 -0.6623 -0.0001 2.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3094 -75.3931 -86.9336 -7.5130 0.0052 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -828.604995107 Eh
Zero-point correction 0.213570 Eh
Thermal correction to Energy 0.229164 Eh
Thermal correction to Enthalpy 0.230108 Eh
Thermal correction to Gibbs Free Energy 0.169183 Eh
Sum of electronic and zero-point Energies -828.391425 Eh
Sum of electronic and thermal Energies -828.375831 Eh
Sum of electronic and thermal Enthalpies -828.374887 Eh
Sum of electronic and thermal Free Energies -828.435812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9318 0.6605 -0.0002 2.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7148 -75.2478 -86.9336 7.2060 -0.0028 0.0117

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