GENERAL INFO

Title: 000086714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -1983.97828050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1381 0.8638 1.2734 4.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5443 -107.6426 -107.9291 -1.3884 -2.5908 0.0954

JOB |

Energies

Energy Value Units
SCF Done: -1983.97830143 Eh
Zero-point correction 0.235996 Eh
Thermal correction to Energy 0.253155 Eh
Thermal correction to Enthalpy 0.254099 Eh
Thermal correction to Gibbs Free Energy 0.189101 Eh
Sum of electronic and zero-point Energies -1983.742305 Eh
Sum of electronic and thermal Energies -1983.725146 Eh
Sum of electronic and thermal Enthalpies -1983.724202 Eh
Sum of electronic and thermal Free Energies -1983.789201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2184 0.0982 -1.2941 4.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1956 -107.8427 -106.9805 -0.5892 0.4261 0.2167

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