GENERAL INFO

Title: 000285802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8Br2N2O
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: -596.575538765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0902 -3.2678 0.0245 3.2691

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3677 -105.6866 -106.8049 7.6665 0.0159 0.0515

JOB |

Energies

Energy Value Units
SCF Done: -596.575533081 Eh
Zero-point correction 0.158851 Eh
Thermal correction to Energy 0.173113 Eh
Thermal correction to Enthalpy 0.174058 Eh
Thermal correction to Gibbs Free Energy 0.114857 Eh
Sum of electronic and zero-point Energies -596.416682 Eh
Sum of electronic and thermal Energies -596.402420 Eh
Sum of electronic and thermal Enthalpies -596.401476 Eh
Sum of electronic and thermal Free Energies -596.460676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2615 3.2587 -0.0192 3.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5273 -102.7620 -106.8037 4.9626 -0.0330 -0.0228

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