GENERAL INFO

Title: 000140024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 32 Si 2
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: -1130.57683073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.1387 0.0001 0.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7387 -121.2945 -120.0205 0.0010 0.0146 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1130.57670135 Eh
Zero-point correction 0.417635 Eh
Thermal correction to Energy 0.444270 Eh
Thermal correction to Enthalpy 0.445214 Eh
Thermal correction to Gibbs Free Energy 0.362042 Eh
Sum of electronic and zero-point Energies -1130.159066 Eh
Sum of electronic and thermal Energies -1130.132431 Eh
Sum of electronic and thermal Enthalpies -1130.131487 Eh
Sum of electronic and thermal Free Energies -1130.214659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1395 -0.0001 0.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7481 -121.3224 -120.0161 0.0000 0.0917 -0.0002

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