GENERAL INFO

Title: 000086971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 Cl 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: -1178.13903518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7788 -0.0010 1.8240 3.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8726 -87.7798 -96.1061 0.2254 -6.3446 -0.4756

JOB |

Energies

Energy Value Units
SCF Done: -1178.13908050 Eh
Zero-point correction 0.248093 Eh
Thermal correction to Energy 0.264226 Eh
Thermal correction to Enthalpy 0.265170 Eh
Thermal correction to Gibbs Free Energy 0.199946 Eh
Sum of electronic and zero-point Energies -1177.890988 Eh
Sum of electronic and thermal Energies -1177.874855 Eh
Sum of electronic and thermal Enthalpies -1177.873911 Eh
Sum of electronic and thermal Free Energies -1177.939135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8172 0.2909 1.7399 3.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4029 -87.8472 -95.7179 0.9881 4.2634 -0.8548

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