GENERAL INFO

Title: 000086631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 Cl 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: -1561.42154677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1377 0.4201 -2.5899 4.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5005 -99.4501 -95.6079 -2.3478 11.2381 -0.2794

JOB |

Energies

Energy Value Units
SCF Done: -1561.42154970 Eh
Zero-point correction 0.230063 Eh
Thermal correction to Energy 0.245101 Eh
Thermal correction to Enthalpy 0.246045 Eh
Thermal correction to Gibbs Free Energy 0.185474 Eh
Sum of electronic and zero-point Energies -1561.191487 Eh
Sum of electronic and thermal Energies -1561.176449 Eh
Sum of electronic and thermal Enthalpies -1561.175505 Eh
Sum of electronic and thermal Free Energies -1561.236076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2160 -0.3997 2.4953 4.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7560 -99.4263 -94.5150 1.7203 -8.3895 -0.4383

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