GENERAL INFO

Title: 000226114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7Br2NO2
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: -540.263484271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2042 1.2238 -0.0233 5.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5500 -96.8476 -90.3851 -0.0186 -1.6169 -3.8418

JOB |

Energies

Energy Value Units
SCF Done: -540.263496749 Eh
Zero-point correction 0.135870 Eh
Thermal correction to Energy 0.148616 Eh
Thermal correction to Enthalpy 0.149560 Eh
Thermal correction to Gibbs Free Energy 0.093037 Eh
Sum of electronic and zero-point Energies -540.127627 Eh
Sum of electronic and thermal Energies -540.114881 Eh
Sum of electronic and thermal Enthalpies -540.113937 Eh
Sum of electronic and thermal Free Energies -540.170460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1572 -1.3121 -0.5137 5.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9013 -98.5092 -88.6228 -1.3486 1.3699 0.0108

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