GENERAL INFO

Title: 000081714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 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: -368.955927793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6384 -0.1505 0.0000 0.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4107 -26.7338 -30.4990 -0.1939 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -368.955927854 Eh
Zero-point correction 0.064748 Eh
Thermal correction to Energy 0.068993 Eh
Thermal correction to Enthalpy 0.069938 Eh
Thermal correction to Gibbs Free Energy 0.038651 Eh
Sum of electronic and zero-point Energies -368.891180 Eh
Sum of electronic and thermal Energies -368.886934 Eh
Sum of electronic and thermal Enthalpies -368.885990 Eh
Sum of electronic and thermal Free Energies -368.917277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6444 0.1224 0.0000 0.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.8434 -26.7064 -30.4990 0.0771 0.0000 0.0001

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