GENERAL INFO

Title: 000087559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 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: -716.809395842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0330 -0.0198 -0.1008 0.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6695 -68.7628 -71.1287 -2.9085 3.7274 3.9269

JOB |

Energies

Energy Value Units
SCF Done: -716.809381820 Eh
Zero-point correction 0.239751 Eh
Thermal correction to Energy 0.255868 Eh
Thermal correction to Enthalpy 0.256812 Eh
Thermal correction to Gibbs Free Energy 0.195146 Eh
Sum of electronic and zero-point Energies -716.569630 Eh
Sum of electronic and thermal Energies -716.553514 Eh
Sum of electronic and thermal Enthalpies -716.552569 Eh
Sum of electronic and thermal Free Energies -716.614235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0311 -0.0151 -0.1023 0.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9937 -68.9132 -70.6539 -3.1183 3.7250 3.8465

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