GENERAL INFO

Title: 000010914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 O 3 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: -1332.79068550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0174 -0.0027 -0.0007 0.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1464 -93.1388 -94.3356 0.0001 0.0130 0.0097

JOB |

Energies

Energy Value Units
SCF Done: -1332.79064990 Eh
Zero-point correction 0.235998 Eh
Thermal correction to Energy 0.255700 Eh
Thermal correction to Enthalpy 0.256644 Eh
Thermal correction to Gibbs Free Energy 0.188076 Eh
Sum of electronic and zero-point Energies -1332.554652 Eh
Sum of electronic and thermal Energies -1332.534950 Eh
Sum of electronic and thermal Enthalpies -1332.534006 Eh
Sum of electronic and thermal Free Energies -1332.602574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0186 -0.0020 0.0007 0.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1497 -93.1392 -94.3351 0.0034 -0.0108 0.0124

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