GENERAL INFO

Title: 000136821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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: -367.720771915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1123 0.0004 0.0002 0.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.8360 -28.0616 -28.0619 0.0000 -0.0007 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -367.720772339 Eh
Zero-point correction 0.041912 Eh
Thermal correction to Energy 0.046542 Eh
Thermal correction to Enthalpy 0.047486 Eh
Thermal correction to Gibbs Free Energy 0.015943 Eh
Sum of electronic and zero-point Energies -367.678861 Eh
Sum of electronic and thermal Energies -367.674231 Eh
Sum of electronic and thermal Enthalpies -367.673286 Eh
Sum of electronic and thermal Free Energies -367.704829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1123 0.0005 -0.0001 0.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.7069 -28.0616 -28.0619 0.0004 -0.0005 0.0000

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