GENERAL INFO

Title: 000141809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -484.313944483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2598 0.0000 -0.2488 0.3598

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3776 -42.8089 -46.3777 0.0001 -2.9158 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -484.313950737 Eh
Zero-point correction 0.105294 Eh
Thermal correction to Energy 0.111811 Eh
Thermal correction to Enthalpy 0.112756 Eh
Thermal correction to Gibbs Free Energy 0.075027 Eh
Sum of electronic and zero-point Energies -484.208657 Eh
Sum of electronic and thermal Energies -484.202139 Eh
Sum of electronic and thermal Enthalpies -484.201195 Eh
Sum of electronic and thermal Free Energies -484.238924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2471 0.0000 0.2615 0.3598

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8948 -42.8091 -46.0570 0.0000 -2.8956 0.0000

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