GENERAL INFO

Title: 000140358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -498.303845256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1577 -0.0005 0.0003 1.1577

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5580 -60.2389 -60.2396 0.0022 0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -498.303852628 Eh
Zero-point correction 0.120263 Eh
Thermal correction to Energy 0.131475 Eh
Thermal correction to Enthalpy 0.132419 Eh
Thermal correction to Gibbs Free Energy 0.082198 Eh
Sum of electronic and zero-point Energies -498.183589 Eh
Sum of electronic and thermal Energies -498.172378 Eh
Sum of electronic and thermal Enthalpies -498.171433 Eh
Sum of electronic and thermal Free Energies -498.221654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1576 0.0001 -0.0003 1.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3945 -60.2387 -60.2396 -0.0013 0.0010 -0.0004

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