GENERAL INFO

Title: 000136618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -831.679453605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0117 0.0427 -0.0105 0.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5690 -91.9678 -96.3494 1.4273 4.6483 -1.4359

JOB |

Energies

Energy Value Units
SCF Done: -831.679487956 Eh
Zero-point correction 0.252402 Eh
Thermal correction to Energy 0.267892 Eh
Thermal correction to Enthalpy 0.268836 Eh
Thermal correction to Gibbs Free Energy 0.208038 Eh
Sum of electronic and zero-point Energies -831.427086 Eh
Sum of electronic and thermal Energies -831.411596 Eh
Sum of electronic and thermal Enthalpies -831.410652 Eh
Sum of electronic and thermal Free Energies -831.471450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0128 0.0437 0.0019 0.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7597 -91.5503 -97.5895 0.2198 4.1339 -0.0742

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