GENERAL INFO

Title: 000242557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145956
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: -612.652928256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2894 -2.3849 1.1978 3.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4413 -89.0612 -98.6559 -0.8221 -1.1736 6.3988

JOB |

Energies

Energy Value Units
SCF Done: -612.652913171 Eh
Zero-point correction 0.166700 Eh
Thermal correction to Energy 0.178293 Eh
Thermal correction to Enthalpy 0.179237 Eh
Thermal correction to Gibbs Free Energy 0.127589 Eh
Sum of electronic and zero-point Energies -612.486213 Eh
Sum of electronic and thermal Energies -612.474620 Eh
Sum of electronic and thermal Enthalpies -612.473676 Eh
Sum of electronic and thermal Free Energies -612.525324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0265 -2.7478 0.8358 3.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6380 -87.5843 -96.3452 0.2679 -2.1465 6.5552

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