GENERAL INFO

Title: 000087478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1039.53560450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2397 -0.3791 -0.0348 1.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1766 -70.3371 -67.4322 15.5147 0.5143 -0.1049

JOB |

Energies

Energy Value Units
SCF Done: -1039.53558925 Eh
Zero-point correction 0.167007 Eh
Thermal correction to Energy 0.180168 Eh
Thermal correction to Enthalpy 0.181112 Eh
Thermal correction to Gibbs Free Energy 0.125853 Eh
Sum of electronic and zero-point Energies -1039.368582 Eh
Sum of electronic and thermal Energies -1039.355421 Eh
Sum of electronic and thermal Enthalpies -1039.354477 Eh
Sum of electronic and thermal Free Energies -1039.409737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2225 0.4319 0.0224 1.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1312 -69.0250 -67.4287 -13.8022 0.0488 0.0001

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