GENERAL INFO

Title: 000088325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -640.445222558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4959 0.7083 -1.3271 2.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4240 -66.0128 -64.2919 -1.0130 0.3726 -0.7316

JOB |

Energies

Energy Value Units
SCF Done: -640.445222862 Eh
Zero-point correction 0.211430 Eh
Thermal correction to Energy 0.225888 Eh
Thermal correction to Enthalpy 0.226832 Eh
Thermal correction to Gibbs Free Energy 0.169054 Eh
Sum of electronic and zero-point Energies -640.233793 Eh
Sum of electronic and thermal Energies -640.219335 Eh
Sum of electronic and thermal Enthalpies -640.218391 Eh
Sum of electronic and thermal Free Energies -640.276169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5321 0.4137 1.4077 2.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2094 -65.8179 -64.7549 0.7054 -0.3897 0.8479

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