GENERAL INFO

Title: 000168177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -676.354700048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7938 -1.3554 0.0031 1.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6139 -69.7263 -63.2658 -4.1087 -0.0299 0.0313

JOB |

Energies

Energy Value Units
SCF Done: -676.354711194 Eh
Zero-point correction 0.188237 Eh
Thermal correction to Energy 0.202004 Eh
Thermal correction to Enthalpy 0.202948 Eh
Thermal correction to Gibbs Free Energy 0.144701 Eh
Sum of electronic and zero-point Energies -676.166474 Eh
Sum of electronic and thermal Energies -676.152707 Eh
Sum of electronic and thermal Enthalpies -676.151763 Eh
Sum of electronic and thermal Free Energies -676.210011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7750 -1.3662 0.0038 1.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8747 -69.9014 -63.2661 4.3142 -0.0098 0.0088

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