GENERAL INFO

Title: 000140519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -717.502823216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0111 0.0374 -0.0102 0.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6065 -75.8656 -85.7111 0.3976 0.4278 -3.4907

JOB |

Energies

Energy Value Units
SCF Done: -717.502822605 Eh
Zero-point correction 0.232053 Eh
Thermal correction to Energy 0.246800 Eh
Thermal correction to Enthalpy 0.247744 Eh
Thermal correction to Gibbs Free Energy 0.189490 Eh
Sum of electronic and zero-point Energies -717.270770 Eh
Sum of electronic and thermal Energies -717.256022 Eh
Sum of electronic and thermal Enthalpies -717.255078 Eh
Sum of electronic and thermal Free Energies -717.313332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0113 0.0385 0.0016 0.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5996 -74.7489 -86.8438 0.2438 -0.0249 -0.0214

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