GENERAL INFO

Title: 000074640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41997
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: -1298.00305682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3050 0.4878 -1.0572 1.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1862 -97.1062 -100.6751 0.7800 -0.3577 -0.0446

JOB |

Energies

Energy Value Units
SCF Done: -1298.00303744 Eh
Zero-point correction 0.275515 Eh
Thermal correction to Energy 0.296962 Eh
Thermal correction to Enthalpy 0.297906 Eh
Thermal correction to Gibbs Free Energy 0.222128 Eh
Sum of electronic and zero-point Energies -1297.727522 Eh
Sum of electronic and thermal Energies -1297.706075 Eh
Sum of electronic and thermal Enthalpies -1297.705131 Eh
Sum of electronic and thermal Free Energies -1297.780909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3075 -0.6732 0.9482 1.2029

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1537 -97.1386 -100.5731 -0.5186 0.6757 0.4104

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