GENERAL INFO

Title: 000274960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8BrFN2O
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: -797.217795567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3658 -0.5455 -0.0014 6.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2574 -108.2644 -117.2046 -18.7420 0.0036 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -797.217780044 Eh
Zero-point correction 0.182500 Eh
Thermal correction to Energy 0.197033 Eh
Thermal correction to Enthalpy 0.197977 Eh
Thermal correction to Gibbs Free Energy 0.140351 Eh
Sum of electronic and zero-point Energies -797.035280 Eh
Sum of electronic and thermal Energies -797.020747 Eh
Sum of electronic and thermal Enthalpies -797.019803 Eh
Sum of electronic and thermal Free Energies -797.077429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3339 0.8387 -0.0014 6.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9583 -99.8435 -117.2044 -18.3894 0.0011 -0.0028

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