GENERAL INFO

Title: 000255848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15Br2N3O
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: -807.691788782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9223 0.3494 -0.3088 2.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4492 -150.4915 -147.6637 4.5507 -6.5593 10.1754

JOB |

Energies

Energy Value Units
SCF Done: -807.691767296 Eh
Zero-point correction 0.266655 Eh
Thermal correction to Energy 0.287485 Eh
Thermal correction to Enthalpy 0.288429 Eh
Thermal correction to Gibbs Free Energy 0.211362 Eh
Sum of electronic and zero-point Energies -807.425113 Eh
Sum of electronic and thermal Energies -807.404282 Eh
Sum of electronic and thermal Enthalpies -807.403338 Eh
Sum of electronic and thermal Free Energies -807.480405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9539 -0.1431 -0.1053 2.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6200 -160.5519 -138.8175 5.2467 2.2656 -1.7010

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