GENERAL INFO

Title: 000144892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 Cl 1 P 1 Si 2
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: -1656.99725509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1309 2.7213 -1.5254 4.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1139 -104.3013 -101.6515 7.2895 -3.9746 3.6659

JOB |

Energies

Energy Value Units
SCF Done: -1656.99718542 Eh
Zero-point correction 0.229551 Eh
Thermal correction to Energy 0.249356 Eh
Thermal correction to Enthalpy 0.250300 Eh
Thermal correction to Gibbs Free Energy 0.180459 Eh
Sum of electronic and zero-point Energies -1656.767635 Eh
Sum of electronic and thermal Energies -1656.747829 Eh
Sum of electronic and thermal Enthalpies -1656.746885 Eh
Sum of electronic and thermal Free Energies -1656.816726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8816 2.1154 0.0030 4.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3115 -100.8113 -99.2534 -7.5148 0.0022 0.0040

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