GENERAL INFO

Title: 000076170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 22 O 2 Si 3
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: -1298.00538903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7583 -0.9259 -0.0320 1.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5698 -96.0295 -98.0064 0.2968 1.3868 0.8549

JOB |

Energies

Energy Value Units
SCF Done: -1298.00532587 Eh
Zero-point correction 0.275409 Eh
Thermal correction to Energy 0.296951 Eh
Thermal correction to Enthalpy 0.297895 Eh
Thermal correction to Gibbs Free Energy 0.222587 Eh
Sum of electronic and zero-point Energies -1297.729917 Eh
Sum of electronic and thermal Energies -1297.708375 Eh
Sum of electronic and thermal Enthalpies -1297.707431 Eh
Sum of electronic and thermal Free Energies -1297.782739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6523 -0.9984 -0.1082 1.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3293 -95.7215 -99.3445 0.9790 1.2777 -0.0167

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