GENERAL INFO

Title: 000258815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Br4N2O2
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: -850.720246449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0019 0.0114 0.0116

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8503 -166.8790 -168.6932 -22.3006 0.0195 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -850.720276419 Eh
Zero-point correction 0.189057 Eh
Thermal correction to Energy 0.210389 Eh
Thermal correction to Enthalpy 0.211333 Eh
Thermal correction to Gibbs Free Energy 0.131338 Eh
Sum of electronic and zero-point Energies -850.531220 Eh
Sum of electronic and thermal Energies -850.509888 Eh
Sum of electronic and thermal Enthalpies -850.508944 Eh
Sum of electronic and thermal Free Energies -850.588938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0020 0.0114 0.0116

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8071 -159.9209 -168.6934 -25.5166 -0.0016 0.0010

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