GENERAL INFO

Title: 000178447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Br 2 N 4 O 1
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: -784.438242958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8333 -0.5347 2.3679 3.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3388 -124.3317 -132.0451 -4.2672 -5.4638 -12.9681

JOB |

Energies

Energy Value Units
SCF Done: -784.438161226 Eh
Zero-point correction 0.223467 Eh
Thermal correction to Energy 0.242199 Eh
Thermal correction to Enthalpy 0.243144 Eh
Thermal correction to Gibbs Free Energy 0.172826 Eh
Sum of electronic and zero-point Energies -784.214694 Eh
Sum of electronic and thermal Energies -784.195962 Eh
Sum of electronic and thermal Enthalpies -784.195018 Eh
Sum of electronic and thermal Free Energies -784.265335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9632 -2.6757 1.0823 3.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3784 -117.6485 -138.6498 3.8675 -4.7430 5.6463

Report data Creative Commons License
This HTML file Creative Commons License