GENERAL INFO

Title: 000074641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Cl 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: -1366.35150397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3736 -2.5223 1.5463 3.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5274 -66.9493 -64.1624 2.0020 -3.6721 -2.8485

JOB |

Energies

Energy Value Units
SCF Done: -1366.35149962 Eh
Zero-point correction 0.109953 Eh
Thermal correction to Energy 0.120298 Eh
Thermal correction to Enthalpy 0.121242 Eh
Thermal correction to Gibbs Free Energy 0.072757 Eh
Sum of electronic and zero-point Energies -1366.241547 Eh
Sum of electronic and thermal Energies -1366.231202 Eh
Sum of electronic and thermal Enthalpies -1366.230257 Eh
Sum of electronic and thermal Free Energies -1366.278742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4327 -2.2207 1.8812 3.7932

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0094 -67.8840 -61.4137 -0.6529 -2.0059 -1.6734

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