GENERAL INFO

Title: 000259937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8BrF
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: -612.653271834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2182 -0.1880 1.6849 1.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0215 -97.5518 -99.2826 3.7782 -0.2000 5.1218

JOB |

Energies

Energy Value Units
SCF Done: -612.653282537 Eh
Zero-point correction 0.166853 Eh
Thermal correction to Energy 0.178453 Eh
Thermal correction to Enthalpy 0.179397 Eh
Thermal correction to Gibbs Free Energy 0.127793 Eh
Sum of electronic and zero-point Energies -612.486429 Eh
Sum of electronic and thermal Energies -612.474829 Eh
Sum of electronic and thermal Enthalpies -612.473885 Eh
Sum of electronic and thermal Free Energies -612.525489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4743 0.1239 1.6372 1.7090

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1737 -83.2862 -97.3563 10.4303 2.6644 -2.9252

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