GENERAL INFO

Title: 000297720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14BrN3O
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: -793.733213730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9617 -5.4202 -1.6439 5.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6505 -104.8002 -126.7372 -3.5116 -9.3002 1.5914

JOB |

Energies

Energy Value Units
SCF Done: -793.733198726 Eh
Zero-point correction 0.253425 Eh
Thermal correction to Energy 0.271847 Eh
Thermal correction to Enthalpy 0.272791 Eh
Thermal correction to Gibbs Free Energy 0.202733 Eh
Sum of electronic and zero-point Energies -793.479773 Eh
Sum of electronic and thermal Energies -793.461352 Eh
Sum of electronic and thermal Enthalpies -793.460408 Eh
Sum of electronic and thermal Free Energies -793.530466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5903 -5.6189 1.0424 5.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0141 -103.4449 -123.7213 -2.7323 -6.9499 -0.9051

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