GENERAL INFO

Title: 000129436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67175
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: -602.375617254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6601 -1.6728 -0.7406 1.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5986 -64.5491 -56.8362 2.1445 0.6113 -1.5634

JOB |

Energies

Energy Value Units
SCF Done: -602.375639605 Eh
Zero-point correction 0.206571 Eh
Thermal correction to Energy 0.219835 Eh
Thermal correction to Enthalpy 0.220779 Eh
Thermal correction to Gibbs Free Energy 0.167798 Eh
Sum of electronic and zero-point Energies -602.169069 Eh
Sum of electronic and thermal Energies -602.155805 Eh
Sum of electronic and thermal Enthalpies -602.154860 Eh
Sum of electronic and thermal Free Energies -602.207842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6396 1.4806 1.0874 1.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7026 -63.6124 -57.9499 -2.1090 -1.1845 -3.1390

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