GENERAL INFO

Title: 000139233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 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: -366.390392079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7292 -0.6176 -0.0034 3.7800

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.7615 -27.6708 -26.3020 -1.0643 -0.0050 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -366.390393025 Eh
Zero-point correction 0.021777 Eh
Thermal correction to Energy 0.026009 Eh
Thermal correction to Enthalpy 0.026953 Eh
Thermal correction to Gibbs Free Energy -0.003752 Eh
Sum of electronic and zero-point Energies -366.368616 Eh
Sum of electronic and thermal Energies -366.364384 Eh
Sum of electronic and thermal Enthalpies -366.363440 Eh
Sum of electronic and thermal Free Energies -366.394145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7799 0.0279 -0.0022 3.7800

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5998 -27.9106 -26.3021 -0.0661 -0.0033 0.0001

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