GENERAL INFO

Title: 000063961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 Br 2 N 4 O 2
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: -1127.19041227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1047 0.5417 0.8190 1.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1157 -161.9089 -181.1876 -4.3725 -4.2100 -9.2176

JOB |

Energies

Energy Value Units
SCF Done: -1127.19029233 Eh
Zero-point correction 0.292377 Eh
Thermal correction to Energy 0.315343 Eh
Thermal correction to Enthalpy 0.316287 Eh
Thermal correction to Gibbs Free Energy 0.234525 Eh
Sum of electronic and zero-point Energies -1126.897916 Eh
Sum of electronic and thermal Energies -1126.874950 Eh
Sum of electronic and thermal Enthalpies -1126.874005 Eh
Sum of electronic and thermal Free Energies -1126.955767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1152 0.7325 -0.6370 1.4785

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0274 -171.1450 -172.3564 7.4723 -2.2864 12.9919

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