GENERAL INFO

Title: 000138140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70432
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: -1787.72605245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8200 -0.0088 0.8351 3.9102

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9833 -74.7774 -74.8183 -0.0144 1.0643 -0.0067

JOB |

Energies

Energy Value Units
SCF Done: -1787.72611588 Eh
Zero-point correction 0.097737 Eh
Thermal correction to Energy 0.108105 Eh
Thermal correction to Enthalpy 0.109049 Eh
Thermal correction to Gibbs Free Energy 0.060548 Eh
Sum of electronic and zero-point Energies -1787.628379 Eh
Sum of electronic and thermal Energies -1787.618011 Eh
Sum of electronic and thermal Enthalpies -1787.617067 Eh
Sum of electronic and thermal Free Energies -1787.665568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6573 0.0161 -1.3822 3.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2768 -74.7765 -74.1451 0.0135 -2.2926 -0.0159

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