GENERAL INFO

Title: 000137464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -716.274389103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0505 -0.0002 0.0055 0.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8525 -74.3732 -84.0579 0.0006 0.0075 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -716.274389168 Eh
Zero-point correction 0.209532 Eh
Thermal correction to Energy 0.224142 Eh
Thermal correction to Enthalpy 0.225086 Eh
Thermal correction to Gibbs Free Energy 0.165607 Eh
Sum of electronic and zero-point Energies -716.064857 Eh
Sum of electronic and thermal Energies -716.050248 Eh
Sum of electronic and thermal Enthalpies -716.049303 Eh
Sum of electronic and thermal Free Energies -716.108782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0505 0.0002 -0.0055 0.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8033 -74.3732 -84.0580 -0.0002 -0.0028 0.0003

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