GENERAL INFO

Title: 000132722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 O 1 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: -602.375876138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7918 0.3062 1.2420 2.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8713 -60.3413 -57.5720 -0.1581 -4.9819 0.7957

JOB |

Energies

Energy Value Units
SCF Done: -602.375875756 Eh
Zero-point correction 0.206560 Eh
Thermal correction to Energy 0.219907 Eh
Thermal correction to Enthalpy 0.220851 Eh
Thermal correction to Gibbs Free Energy 0.167491 Eh
Sum of electronic and zero-point Energies -602.169315 Eh
Sum of electronic and thermal Energies -602.155969 Eh
Sum of electronic and thermal Enthalpies -602.155025 Eh
Sum of electronic and thermal Free Energies -602.208385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7921 -0.1604 -1.2691 2.2018

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2534 -60.4659 -57.4839 -0.3926 5.1420 0.7135

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