GENERAL INFO

Title: 000223078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H2BrF2NO2
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: -647.289647233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2731 -0.7109 -0.0021 3.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4669 -74.0979 -74.7136 -1.9503 -0.0039 -0.0073

JOB |

Energies

Energy Value Units
SCF Done: -647.289624955 Eh
Zero-point correction 0.072872 Eh
Thermal correction to Energy 0.082392 Eh
Thermal correction to Enthalpy 0.083336 Eh
Thermal correction to Gibbs Free Energy 0.036380 Eh
Sum of electronic and zero-point Energies -647.216753 Eh
Sum of electronic and thermal Energies -647.207233 Eh
Sum of electronic and thermal Enthalpies -647.206289 Eh
Sum of electronic and thermal Free Energies -647.253245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8472 1.7640 -0.0021 3.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8333 -76.6013 -74.7131 -8.1111 0.0033 0.0079

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