GENERAL INFO

Title: 000144205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -753.652390995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6770 0.0429 0.0017 0.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4079 -74.0502 -73.9931 0.2214 -0.2948 5.7181

JOB |

Energies

Energy Value Units
SCF Done: -753.652381534 Eh
Zero-point correction 0.225929 Eh
Thermal correction to Energy 0.240335 Eh
Thermal correction to Enthalpy 0.241279 Eh
Thermal correction to Gibbs Free Energy 0.182015 Eh
Sum of electronic and zero-point Energies -753.426452 Eh
Sum of electronic and thermal Energies -753.412047 Eh
Sum of electronic and thermal Enthalpies -753.411102 Eh
Sum of electronic and thermal Free Energies -753.470367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6780 0.0098 -0.0056 0.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4981 -74.6542 -73.3993 0.0543 -0.0635 5.6911

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