GENERAL INFO

Title: 000282460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6BrFO2
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: -571.469609471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6207 -2.2798 -1.5512 2.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0293 -81.5081 -78.0202 9.7182 -6.1591 -3.6206

JOB |

Energies

Energy Value Units
SCF Done: -571.469638827 Eh
Zero-point correction 0.122518 Eh
Thermal correction to Energy 0.133444 Eh
Thermal correction to Enthalpy 0.134389 Eh
Thermal correction to Gibbs Free Energy 0.083286 Eh
Sum of electronic and zero-point Energies -571.347120 Eh
Sum of electronic and thermal Energies -571.336194 Eh
Sum of electronic and thermal Enthalpies -571.335250 Eh
Sum of electronic and thermal Free Energies -571.386352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4157 -0.3096 1.4338 2.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5845 -75.8502 -77.2957 10.5541 3.1707 6.0155

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