GENERAL INFO

Title: 000186167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Br 1 N 2 O 4
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: -962.627963859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1756 -7.1389 -1.7196 8.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2178 -121.8150 -134.0679 10.1865 5.8320 0.8069

JOB |

Energies

Energy Value Units
SCF Done: -962.627931271 Eh
Zero-point correction 0.226267 Eh
Thermal correction to Energy 0.244158 Eh
Thermal correction to Enthalpy 0.245103 Eh
Thermal correction to Gibbs Free Energy 0.177344 Eh
Sum of electronic and zero-point Energies -962.401664 Eh
Sum of electronic and thermal Energies -962.383773 Eh
Sum of electronic and thermal Enthalpies -962.382829 Eh
Sum of electronic and thermal Free Energies -962.450587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9701 7.4829 -0.1372 8.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3069 -120.4392 -133.6342 19.8976 -1.2593 0.3322

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