GENERAL INFO

Title: 000136830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 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: -658.230777501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0000 -0.0004 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3458 -42.5397 -42.5396 -0.0005 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -658.230777177 Eh
Zero-point correction 0.056933 Eh
Thermal correction to Energy 0.063344 Eh
Thermal correction to Enthalpy 0.064289 Eh
Thermal correction to Gibbs Free Energy 0.027049 Eh
Sum of electronic and zero-point Energies -658.173844 Eh
Sum of electronic and thermal Energies -658.167433 Eh
Sum of electronic and thermal Enthalpies -658.166488 Eh
Sum of electronic and thermal Free Energies -658.203728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0003 -0.0003 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3457 -42.5396 -42.5397 -0.0005 0.0003 0.0001

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