GENERAL INFO

Title: 000188235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -1090.15081052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8627 1.8621 -2.5926 3.3066

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8800 -170.1836 -175.9401 -8.0964 0.4062 3.9444

JOB |

Energies

Energy Value Units
SCF Done: -1090.15077949 Eh
Zero-point correction 0.298806 Eh
Thermal correction to Energy 0.321277 Eh
Thermal correction to Enthalpy 0.322221 Eh
Thermal correction to Gibbs Free Energy 0.243445 Eh
Sum of electronic and zero-point Energies -1089.851973 Eh
Sum of electronic and thermal Energies -1089.829503 Eh
Sum of electronic and thermal Enthalpies -1089.828558 Eh
Sum of electronic and thermal Free Energies -1089.907334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7589 1.8253 2.6511 3.3069

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0018 -166.1490 -176.3054 7.4448 1.8215 -2.1370

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