GENERAL INFO

Title: 000280168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18Si
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: -718.719217042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3322 0.0064 0.0678 0.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4017 -77.9860 -86.2103 -0.1029 -0.7643 0.4215

JOB |

Energies

Energy Value Units
SCF Done: -718.719218778 Eh
Zero-point correction 0.254546 Eh
Thermal correction to Energy 0.269206 Eh
Thermal correction to Enthalpy 0.270150 Eh
Thermal correction to Gibbs Free Energy 0.212878 Eh
Sum of electronic and zero-point Energies -718.464673 Eh
Sum of electronic and thermal Energies -718.450013 Eh
Sum of electronic and thermal Enthalpies -718.449069 Eh
Sum of electronic and thermal Free Energies -718.506340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3326 0.0076 0.0665 0.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2278 -77.9724 -86.2221 -0.1174 -0.7945 0.2567

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