GENERAL INFO

Title: 000262846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H18OSi
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: -641.617420975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3294 0.3148 -1.4437 1.5139

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0136 -62.0139 -66.7115 2.1568 -3.5190 -3.7986

JOB |

Energies

Energy Value Units
SCF Done: -641.617384053 Eh
Zero-point correction 0.234253 Eh
Thermal correction to Energy 0.248185 Eh
Thermal correction to Enthalpy 0.249129 Eh
Thermal correction to Gibbs Free Energy 0.193729 Eh
Sum of electronic and zero-point Energies -641.383131 Eh
Sum of electronic and thermal Energies -641.369199 Eh
Sum of electronic and thermal Enthalpies -641.368255 Eh
Sum of electronic and thermal Free Energies -641.423655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3026 0.2296 -1.4658 1.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3050 -62.3872 -66.1349 1.7286 -3.3346 -4.2923

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