GENERAL INFO

Title: 000262332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5BrClNO5
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: -1211.05382141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5315 0.9965 0.8394 7.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5934 -99.6020 -111.6266 -7.7353 -1.5106 -2.9295

JOB |

Energies

Energy Value Units
SCF Done: -1211.05385357 Eh
Zero-point correction 0.122866 Eh
Thermal correction to Energy 0.139113 Eh
Thermal correction to Enthalpy 0.140058 Eh
Thermal correction to Gibbs Free Energy 0.077459 Eh
Sum of electronic and zero-point Energies -1210.930987 Eh
Sum of electronic and thermal Energies -1210.914740 Eh
Sum of electronic and thermal Enthalpies -1210.913796 Eh
Sum of electronic and thermal Free Energies -1210.976394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6502 3.5731 -1.1961 7.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5036 -97.2341 -110.3700 -6.0708 2.8890 -4.1386

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