GENERAL INFO

Title: 000243064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13BrN2O2
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: -737.515263229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5516 2.5521 -3.3954 4.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5638 -116.8231 -103.8003 -4.6422 -9.9273 -5.6596

JOB |

Energies

Energy Value Units
SCF Done: -737.515184952 Eh
Zero-point correction 0.232443 Eh
Thermal correction to Energy 0.247328 Eh
Thermal correction to Enthalpy 0.248272 Eh
Thermal correction to Gibbs Free Energy 0.188777 Eh
Sum of electronic and zero-point Energies -737.282742 Eh
Sum of electronic and thermal Energies -737.267857 Eh
Sum of electronic and thermal Enthalpies -737.266913 Eh
Sum of electronic and thermal Free Energies -737.326408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2403 -0.9582 3.6230 4.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9439 -112.3536 -105.6739 7.6970 1.3429 -10.6423

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