GENERAL INFO

Title: 000011896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Br 2 O 2
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: -445.823076212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6010 2.3521 0.0598 2.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4214 -76.5625 -83.6586 7.1463 0.4151 0.5169

JOB |

Energies

Energy Value Units
SCF Done: -445.823145437 Eh
Zero-point correction 0.091902 Eh
Thermal correction to Energy 0.102253 Eh
Thermal correction to Enthalpy 0.103198 Eh
Thermal correction to Gibbs Free Energy 0.052670 Eh
Sum of electronic and zero-point Energies -445.731244 Eh
Sum of electronic and thermal Energies -445.720892 Eh
Sum of electronic and thermal Enthalpies -445.719948 Eh
Sum of electronic and thermal Free Energies -445.770476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0915 2.1685 -0.0156 2.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3050 -70.7157 -83.6961 -6.0041 0.1104 0.0374

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