GENERAL INFO

Title: 000075300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -486.765560795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4746 -0.0398 -0.0001 0.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1697 -46.1943 -47.2144 -0.0034 -0.0001 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -486.765558898 Eh
Zero-point correction 0.154792 Eh
Thermal correction to Energy 0.163639 Eh
Thermal correction to Enthalpy 0.164583 Eh
Thermal correction to Gibbs Free Energy 0.121843 Eh
Sum of electronic and zero-point Energies -486.610767 Eh
Sum of electronic and thermal Energies -486.601920 Eh
Sum of electronic and thermal Enthalpies -486.600976 Eh
Sum of electronic and thermal Free Energies -486.643716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4752 0.0329 0.0000 0.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2581 -46.1945 -47.2144 0.0075 0.0001 0.0000

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