GENERAL INFO

Title: 000251985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9BrFNO2
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: -894.358356361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6883 6.1331 0.0090 6.6964

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7867 -130.9850 -125.6057 -1.9605 -0.0057 -0.0091

JOB |

Energies

Energy Value Units
SCF Done: -894.358345393 Eh
Zero-point correction 0.200968 Eh
Thermal correction to Energy 0.217354 Eh
Thermal correction to Enthalpy 0.218299 Eh
Thermal correction to Gibbs Free Energy 0.155406 Eh
Sum of electronic and zero-point Energies -894.157378 Eh
Sum of electronic and thermal Energies -894.140991 Eh
Sum of electronic and thermal Enthalpies -894.140047 Eh
Sum of electronic and thermal Free Energies -894.202940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6280 -5.6278 0.0005 6.6959

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2575 -135.6937 -125.6048 6.9231 0.0019 0.0017

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