GENERAL INFO

Title: 000138897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 Br 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: -652.992292928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6278 -0.0241 -0.0006 2.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2965 -77.6264 -87.6295 0.1061 -0.0011 -0.0348

JOB |

Energies

Energy Value Units
SCF Done: -652.992293583 Eh
Zero-point correction 0.189187 Eh
Thermal correction to Energy 0.203180 Eh
Thermal correction to Enthalpy 0.204124 Eh
Thermal correction to Gibbs Free Energy 0.146906 Eh
Sum of electronic and zero-point Energies -652.803107 Eh
Sum of electronic and thermal Energies -652.789114 Eh
Sum of electronic and thermal Enthalpies -652.788170 Eh
Sum of electronic and thermal Free Energies -652.845388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6278 0.0270 -0.0001 2.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2178 -77.6261 -87.6296 -0.1176 0.0005 0.0000

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