GENERAL INFO

Title: 000067665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Br 1 F 2
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: -712.992713508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0342 -0.9832 -1.4333 1.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2688 -110.9581 -90.1735 2.9195 -1.8974 -2.3015

JOB |

Energies

Energy Value Units
SCF Done: -712.992719916 Eh
Zero-point correction 0.179477 Eh
Thermal correction to Energy 0.193318 Eh
Thermal correction to Enthalpy 0.194262 Eh
Thermal correction to Gibbs Free Energy 0.135705 Eh
Sum of electronic and zero-point Energies -712.813243 Eh
Sum of electronic and thermal Energies -712.799402 Eh
Sum of electronic and thermal Enthalpies -712.798458 Eh
Sum of electronic and thermal Free Energies -712.857015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0258 -0.7961 1.5453 1.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0683 -109.2598 -90.7789 -3.3180 -1.8107 3.7202

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