GENERAL INFO

Title: 000117718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 10 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: -924.174518324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2419 -2.9122 0.3007 3.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1594 -57.6870 -51.9111 6.5605 -1.4900 1.9011

JOB |

Energies

Energy Value Units
SCF Done: -924.174536716 Eh
Zero-point correction 0.128176 Eh
Thermal correction to Energy 0.137738 Eh
Thermal correction to Enthalpy 0.138683 Eh
Thermal correction to Gibbs Free Energy 0.093328 Eh
Sum of electronic and zero-point Energies -924.046360 Eh
Sum of electronic and thermal Energies -924.036798 Eh
Sum of electronic and thermal Enthalpies -924.035854 Eh
Sum of electronic and thermal Free Energies -924.081209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0256 2.0390 -0.5339 3.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9383 -52.5403 -52.3006 -5.1472 2.5816 1.5979

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