GENERAL INFO

Title: 000137730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 8 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: -370.184811644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7601 -0.3624 0.0000 0.8421

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0369 -29.7098 -29.5399 -0.1499 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -370.184812065 Eh
Zero-point correction 0.088032 Eh
Thermal correction to Energy 0.093517 Eh
Thermal correction to Enthalpy 0.094461 Eh
Thermal correction to Gibbs Free Energy 0.060449 Eh
Sum of electronic and zero-point Energies -370.096780 Eh
Sum of electronic and thermal Energies -370.091295 Eh
Sum of electronic and thermal Enthalpies -370.090351 Eh
Sum of electronic and thermal Free Energies -370.124363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7763 0.3265 0.0000 0.8421

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4704 -29.6624 -29.5399 0.0775 0.0000 0.0000

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