GENERAL INFO

Title: 000166303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 Br 1 N 5 O 4
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -1438.81213456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1458 2.6373 -1.7296 15.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.9554 -203.9382 -200.6029 -6.2354 -10.7124 -2.1867

JOB |

Energies

Energy Value Units
SCF Done: -1438.81210429 Eh
Zero-point correction 0.427637 Eh
Thermal correction to Energy 0.460093 Eh
Thermal correction to Enthalpy 0.461037 Eh
Thermal correction to Gibbs Free Energy 0.356424 Eh
Sum of electronic and zero-point Energies -1438.384467 Eh
Sum of electronic and thermal Energies -1438.352011 Eh
Sum of electronic and thermal Enthalpies -1438.351067 Eh
Sum of electronic and thermal Free Energies -1438.455680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.9443 -0.1860 -3.9961 15.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5356 -205.2084 -202.9495 -16.2624 -6.4511 0.1936

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