GENERAL INFO

Title: 000249696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153138
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: -612.653702217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6535 -0.8797 1.6003 2.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2312 -92.4039 -99.0001 9.1682 -0.0828 5.9619

JOB |

Energies

Energy Value Units
SCF Done: -612.653716117 Eh
Zero-point correction 0.166744 Eh
Thermal correction to Energy 0.178336 Eh
Thermal correction to Enthalpy 0.179280 Eh
Thermal correction to Gibbs Free Energy 0.127626 Eh
Sum of electronic and zero-point Energies -612.486972 Eh
Sum of electronic and thermal Energies -612.475380 Eh
Sum of electronic and thermal Enthalpies -612.474436 Eh
Sum of electronic and thermal Free Energies -612.526090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1754 1.5872 1.4717 2.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2073 -86.1994 -96.8130 8.5738 0.6684 -5.5225

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