GENERAL INFO

Title: 000297658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6BrF
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: -497.281382973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8491 2.7699 0.0000 3.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2007 -73.5835 -82.2610 -0.1717 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -497.281401272 Eh
Zero-point correction 0.126662 Eh
Thermal correction to Energy 0.136044 Eh
Thermal correction to Enthalpy 0.136988 Eh
Thermal correction to Gibbs Free Energy 0.090723 Eh
Sum of electronic and zero-point Energies -497.154739 Eh
Sum of electronic and thermal Energies -497.145358 Eh
Sum of electronic and thermal Enthalpies -497.144414 Eh
Sum of electronic and thermal Free Energies -497.190678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2255 2.4773 0.0000 3.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7310 -72.8555 -82.2628 -2.6006 0.0000 0.0000

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