GENERAL INFO

Title: 000117457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 Cl 1 N 2 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: -1249.44254700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6958 -0.4959 3.3063 3.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3502 -93.0540 -106.1247 -2.0655 5.8376 -0.3297

JOB |

Energies

Energy Value Units
SCF Done: -1249.44244694 Eh
Zero-point correction 0.253789 Eh
Thermal correction to Energy 0.271303 Eh
Thermal correction to Enthalpy 0.272247 Eh
Thermal correction to Gibbs Free Energy 0.207108 Eh
Sum of electronic and zero-point Energies -1249.188658 Eh
Sum of electronic and thermal Energies -1249.171144 Eh
Sum of electronic and thermal Enthalpies -1249.170200 Eh
Sum of electronic and thermal Free Energies -1249.235339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6344 0.3178 -3.3410 3.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5431 -93.4253 -105.3529 1.0755 -4.7798 -0.9110

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