GENERAL INFO

Title: 000111034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -1787.70295091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7989 1.5193 1.8106 2.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2961 -76.8330 -68.1307 -4.7153 4.9463 -1.0183

JOB |

Energies

Energy Value Units
SCF Done: -1787.70293482 Eh
Zero-point correction 0.096156 Eh
Thermal correction to Energy 0.106783 Eh
Thermal correction to Enthalpy 0.107727 Eh
Thermal correction to Gibbs Free Energy 0.058610 Eh
Sum of electronic and zero-point Energies -1787.606779 Eh
Sum of electronic and thermal Energies -1787.596152 Eh
Sum of electronic and thermal Enthalpies -1787.595208 Eh
Sum of electronic and thermal Free Energies -1787.644325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3758 -2.1448 1.5269 2.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8025 -73.6122 -66.8061 -3.7488 -2.9439 2.2789

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