GENERAL INFO

Title: 000250053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15BrN4O
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: -848.963584368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5087 -0.9723 -0.0570 6.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0141 -115.8873 -131.0918 10.3619 -1.1669 -0.4325

JOB |

Energies

Energy Value Units
SCF Done: -848.963535692 Eh
Zero-point correction 0.269929 Eh
Thermal correction to Energy 0.289031 Eh
Thermal correction to Enthalpy 0.289976 Eh
Thermal correction to Gibbs Free Energy 0.218450 Eh
Sum of electronic and zero-point Energies -848.693606 Eh
Sum of electronic and thermal Energies -848.674504 Eh
Sum of electronic and thermal Enthalpies -848.673560 Eh
Sum of electronic and thermal Free Energies -848.745086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3226 1.8244 -0.0870 6.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7062 -115.0980 -131.0747 -4.6850 0.1864 -0.3426

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