GENERAL INFO

Title: 000124073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 2 N 1 O 3
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: -536.852706310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4698 -1.9761 0.3674 6.7748

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8010 -80.1826 -87.3252 -2.7660 0.2200 -0.7429

JOB |

Energies

Energy Value Units
SCF Done: -536.852708534 Eh
Zero-point correction 0.082159 Eh
Thermal correction to Energy 0.093524 Eh
Thermal correction to Enthalpy 0.094468 Eh
Thermal correction to Gibbs Free Energy 0.041024 Eh
Sum of electronic and zero-point Energies -536.770549 Eh
Sum of electronic and thermal Energies -536.759184 Eh
Sum of electronic and thermal Enthalpies -536.758240 Eh
Sum of electronic and thermal Free Energies -536.811685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3421 2.3820 -0.0074 6.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1211 -76.3604 -87.4075 -5.0686 -0.0081 -0.0308

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