GENERAL INFO

Title: 000273182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9Br2P
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: -563.576277654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2411 -0.0015 -0.2675 3.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5685 -77.5203 -74.9857 -0.2083 -5.0386 -0.5237

JOB |

Energies

Energy Value Units
SCF Done: -563.576261932 Eh
Zero-point correction 0.129039 Eh
Thermal correction to Energy 0.139146 Eh
Thermal correction to Enthalpy 0.140090 Eh
Thermal correction to Gibbs Free Energy 0.091102 Eh
Sum of electronic and zero-point Energies -563.447223 Eh
Sum of electronic and thermal Energies -563.437116 Eh
Sum of electronic and thermal Enthalpies -563.436172 Eh
Sum of electronic and thermal Free Energies -563.485160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2104 -0.0338 0.5178 3.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9142 -77.5735 -74.2625 0.3870 4.6497 -0.4583

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