GENERAL INFO

Title: 000066111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -485.533509028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7020 0.0009 0.0012 0.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4603 -46.3246 -46.3255 -0.0005 -0.0034 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -485.533514461 Eh
Zero-point correction 0.128917 Eh
Thermal correction to Energy 0.138806 Eh
Thermal correction to Enthalpy 0.139750 Eh
Thermal correction to Gibbs Free Energy 0.094955 Eh
Sum of electronic and zero-point Energies -485.404597 Eh
Sum of electronic and thermal Energies -485.394708 Eh
Sum of electronic and thermal Enthalpies -485.393764 Eh
Sum of electronic and thermal Free Energies -485.438560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7019 0.0005 -0.0013 0.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7895 -46.3244 -46.3255 -0.0008 -0.0010 -0.0003

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