GENERAL INFO

Title: 000090238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Br 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: -207.788678820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5018 -1.5987 -1.0992 2.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2208 -44.3756 -47.1020 -3.4506 -3.4261 -1.7020

JOB |

Energies

Energy Value Units
SCF Done: -207.788710801 Eh
Zero-point correction 0.102778 Eh
Thermal correction to Energy 0.109738 Eh
Thermal correction to Enthalpy 0.110682 Eh
Thermal correction to Gibbs Free Energy 0.070426 Eh
Sum of electronic and zero-point Energies -207.685932 Eh
Sum of electronic and thermal Energies -207.678973 Eh
Sum of electronic and thermal Enthalpies -207.678029 Eh
Sum of electronic and thermal Free Energies -207.718284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1883 -0.6224 0.9188 2.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9042 -41.9476 -46.4801 -0.3324 -2.5731 -0.2660

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