GENERAL INFO

Title: 000289038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6BrClN2O2
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: -1231.24776374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6763 5.8286 0.1490 8.1373

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5658 -130.2765 -128.7300 5.1860 1.6545 1.2762

JOB |

Energies

Energy Value Units
SCF Done: -1231.24776227 Eh
Zero-point correction 0.159972 Eh
Thermal correction to Energy 0.175327 Eh
Thermal correction to Enthalpy 0.176271 Eh
Thermal correction to Gibbs Free Energy 0.115233 Eh
Sum of electronic and zero-point Energies -1231.087791 Eh
Sum of electronic and thermal Energies -1231.072435 Eh
Sum of electronic and thermal Enthalpies -1231.071491 Eh
Sum of electronic and thermal Free Energies -1231.132529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0748 -8.0643 0.1490 8.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5459 -131.3561 -128.7612 -10.1684 -1.8681 -0.2481

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