GENERAL INFO

Title: 000256185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9Br2OP
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: -638.706735883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5647 -3.4893 -1.2096 4.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3075 -90.7582 -75.3273 10.2326 3.5776 -2.3929

JOB |

Energies

Energy Value Units
SCF Done: -638.706701966 Eh
Zero-point correction 0.132437 Eh
Thermal correction to Energy 0.143547 Eh
Thermal correction to Enthalpy 0.144491 Eh
Thermal correction to Gibbs Free Energy 0.093443 Eh
Sum of electronic and zero-point Energies -638.574265 Eh
Sum of electronic and thermal Energies -638.563155 Eh
Sum of electronic and thermal Enthalpies -638.562211 Eh
Sum of electronic and thermal Free Energies -638.613259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2946 -2.0817 0.9480 4.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5864 -93.7490 -75.0808 12.1213 -0.7791 3.5131

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