GENERAL INFO

Title: 000074579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 Cl 1 O 1 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: -944.063414619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3351 4.0372 -0.2719 4.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0408 -55.5199 -50.5222 -2.7280 -0.1469 0.3295

JOB |

Energies

Energy Value Units
SCF Done: -944.063437596 Eh
Zero-point correction 0.116255 Eh
Thermal correction to Energy 0.125562 Eh
Thermal correction to Enthalpy 0.126507 Eh
Thermal correction to Gibbs Free Energy 0.081881 Eh
Sum of electronic and zero-point Energies -943.947183 Eh
Sum of electronic and thermal Energies -943.937875 Eh
Sum of electronic and thermal Enthalpies -943.936931 Eh
Sum of electronic and thermal Free Energies -943.981557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2778 3.3125 0.3209 4.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7173 -53.6488 -50.5415 2.3829 -0.0911 -0.3884

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