GENERAL INFO

Title: 000069699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 1 F 1 N 1 O 2
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: -548.143986112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2989 -1.5583 0.0158 2.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3561 -65.1367 -71.1827 -2.1881 0.0454 0.0071

JOB |

Energies

Energy Value Units
SCF Done: -548.143988729 Eh
Zero-point correction 0.081578 Eh
Thermal correction to Energy 0.090935 Eh
Thermal correction to Enthalpy 0.091879 Eh
Thermal correction to Gibbs Free Energy 0.045139 Eh
Sum of electronic and zero-point Energies -548.062411 Eh
Sum of electronic and thermal Energies -548.053054 Eh
Sum of electronic and thermal Enthalpies -548.052109 Eh
Sum of electronic and thermal Free Energies -548.098850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6695 2.2196 0.0158 2.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2153 -67.6706 -71.1822 -10.4733 -0.0528 -0.0155

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