GENERAL INFO

Title: 000073720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -715.386940489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7937 1.2056 0.0001 2.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6666 -70.7982 -77.6613 -1.7881 0.0002 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -715.386937275 Eh
Zero-point correction 0.203322 Eh
Thermal correction to Energy 0.216908 Eh
Thermal correction to Enthalpy 0.217853 Eh
Thermal correction to Gibbs Free Energy 0.162213 Eh
Sum of electronic and zero-point Energies -715.183615 Eh
Sum of electronic and thermal Energies -715.170029 Eh
Sum of electronic and thermal Enthalpies -715.169085 Eh
Sum of electronic and thermal Free Energies -715.224725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7986 -1.1983 -0.0001 2.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0566 -70.8992 -77.6613 1.2304 0.0000 0.0004

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