GENERAL INFO

Title: 000116923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 Br 1 Cl 3 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: -1996.76495807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1158 -0.4659 -0.0214 1.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5767 -120.6509 -121.3420 -10.1630 -0.1006 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1996.76493187 Eh
Zero-point correction 0.228788 Eh
Thermal correction to Energy 0.247298 Eh
Thermal correction to Enthalpy 0.248242 Eh
Thermal correction to Gibbs Free Energy 0.175573 Eh
Sum of electronic and zero-point Energies -1996.536144 Eh
Sum of electronic and thermal Energies -1996.517634 Eh
Sum of electronic and thermal Enthalpies -1996.516690 Eh
Sum of electronic and thermal Free Energies -1996.589359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1251 0.4429 -0.0248 1.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5140 -120.2452 -121.3411 -9.0401 0.1249 -0.0236

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