GENERAL INFO

Title: 000087511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 Cl 1 N 1 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: -963.448084344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9539 -1.7721 -2.5310 3.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0538 -58.8339 -62.5219 -3.2557 -4.8056 -4.4142

JOB |

Energies

Energy Value Units
SCF Done: -963.448005992 Eh
Zero-point correction 0.156958 Eh
Thermal correction to Energy 0.168414 Eh
Thermal correction to Enthalpy 0.169358 Eh
Thermal correction to Gibbs Free Energy 0.119885 Eh
Sum of electronic and zero-point Energies -963.291048 Eh
Sum of electronic and thermal Energies -963.279592 Eh
Sum of electronic and thermal Enthalpies -963.278648 Eh
Sum of electronic and thermal Free Energies -963.328121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6475 -0.0035 2.5220 3.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1772 -55.9006 -61.8623 -0.0060 6.1455 0.0016

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