GENERAL INFO

Title: 000292970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6BrFN2O4
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: -830.933140705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0064 -1.5468 -0.0768 1.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7324 -98.9877 -104.2634 1.6926 -0.5646 -0.5633

JOB |

Energies

Energy Value Units
SCF Done: -830.933111775 Eh
Zero-point correction 0.136656 Eh
Thermal correction to Energy 0.152585 Eh
Thermal correction to Enthalpy 0.153529 Eh
Thermal correction to Gibbs Free Energy 0.091500 Eh
Sum of electronic and zero-point Energies -830.796456 Eh
Sum of electronic and thermal Energies -830.780527 Eh
Sum of electronic and thermal Enthalpies -830.779583 Eh
Sum of electronic and thermal Free Energies -830.841612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4572 -1.7868 0.0951 1.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5110 -100.2025 -104.3458 2.3217 -0.9390 1.0465

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