GENERAL INFO

Title: 000008850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8451
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: -1787.72666602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7149 1.0189 -0.0603 3.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7416 -74.4787 -75.1150 -0.5671 0.0548 -0.0451

JOB |

Energies

Energy Value Units
SCF Done: -1787.72668380 Eh
Zero-point correction 0.098114 Eh
Thermal correction to Energy 0.108448 Eh
Thermal correction to Enthalpy 0.109392 Eh
Thermal correction to Gibbs Free Energy 0.060209 Eh
Sum of electronic and zero-point Energies -1787.628570 Eh
Sum of electronic and thermal Energies -1787.618236 Eh
Sum of electronic and thermal Enthalpies -1787.617292 Eh
Sum of electronic and thermal Free Energies -1787.666475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6417 -0.0139 1.2569 3.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9698 -75.1180 -74.1662 -0.0181 1.5547 -0.0119

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