GENERAL INFO

Title: 000143893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 Br 1 O 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: -728.147732065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0193 -0.0753 0.0049 3.0202

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1339 -83.9523 -92.3521 -6.8023 0.0164 -0.0101

JOB |

Energies

Energy Value Units
SCF Done: -728.147734691 Eh
Zero-point correction 0.193796 Eh
Thermal correction to Energy 0.209197 Eh
Thermal correction to Enthalpy 0.210141 Eh
Thermal correction to Gibbs Free Energy 0.148658 Eh
Sum of electronic and zero-point Energies -727.953939 Eh
Sum of electronic and thermal Energies -727.938538 Eh
Sum of electronic and thermal Enthalpies -727.937593 Eh
Sum of electronic and thermal Free Energies -727.999077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9786 -0.5102 0.0052 3.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8199 -82.3270 -92.3521 -5.9516 0.0066 0.0069

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