GENERAL INFO

Title: 000239701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15ClSi
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: -1138.84935490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0574 -0.0002 -0.6138 3.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0320 -81.5652 -90.4333 0.0005 -0.6348 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -1138.84930805 Eh
Zero-point correction 0.217164 Eh
Thermal correction to Energy 0.232203 Eh
Thermal correction to Enthalpy 0.233148 Eh
Thermal correction to Gibbs Free Energy 0.174224 Eh
Sum of electronic and zero-point Energies -1138.632144 Eh
Sum of electronic and thermal Energies -1138.617105 Eh
Sum of electronic and thermal Enthalpies -1138.616160 Eh
Sum of electronic and thermal Free Energies -1138.675084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0806 -0.0001 -0.4831 3.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8082 -81.5654 -90.2789 0.0005 0.0176 -0.0006

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