GENERAL INFO

Title: 000073788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 Cl 3 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: -1748.44726791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7341 1.9832 -1.3552 2.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3861 -67.8570 -60.9055 -1.4070 -3.9259 0.3909

JOB |

Energies

Energy Value Units
SCF Done: -1748.44723814 Eh
Zero-point correction 0.068604 Eh
Thermal correction to Energy 0.077700 Eh
Thermal correction to Enthalpy 0.078644 Eh
Thermal correction to Gibbs Free Energy 0.032774 Eh
Sum of electronic and zero-point Energies -1748.378634 Eh
Sum of electronic and thermal Energies -1748.369538 Eh
Sum of electronic and thermal Enthalpies -1748.368594 Eh
Sum of electronic and thermal Free Energies -1748.414465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7895 -1.9304 1.4001 2.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1336 -67.4222 -60.0620 1.3663 2.1684 0.9320

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