GENERAL INFO

Title: 000193069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 4 Br 2 N 2 O 1
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: -594.139274715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8376 0.9356 -0.2964 4.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0427 -107.0907 -105.8200 -9.6365 3.2964 0.0473

JOB |

Energies

Energy Value Units
SCF Done: -594.139253065 Eh
Zero-point correction 0.111808 Eh
Thermal correction to Energy 0.126161 Eh
Thermal correction to Enthalpy 0.127105 Eh
Thermal correction to Gibbs Free Energy 0.067508 Eh
Sum of electronic and zero-point Energies -594.027445 Eh
Sum of electronic and thermal Energies -594.013092 Eh
Sum of electronic and thermal Enthalpies -594.012148 Eh
Sum of electronic and thermal Free Energies -594.071745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9243 0.3399 -0.0067 4.9360

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5671 -103.2890 -105.9700 -1.8981 -0.0222 -0.0054

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