GENERAL INFO

Title: 000297517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H8Cl2Si
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: -1328.22952393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4641 -0.1126 -0.8549 2.6107

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7989 -59.5330 -59.3914 -0.8210 -1.0220 2.9414

JOB |

Energies

Energy Value Units
SCF Done: -1328.22950686 Eh
Zero-point correction 0.100463 Eh
Thermal correction to Energy 0.110052 Eh
Thermal correction to Enthalpy 0.110997 Eh
Thermal correction to Gibbs Free Energy 0.064841 Eh
Sum of electronic and zero-point Energies -1328.129044 Eh
Sum of electronic and thermal Energies -1328.119454 Eh
Sum of electronic and thermal Enthalpies -1328.118510 Eh
Sum of electronic and thermal Free Energies -1328.164666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4898 -0.2439 -0.7448 2.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7126 -61.3822 -57.4098 -0.4819 0.8648 -2.2168

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