GENERAL INFO

Title: 000066483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 Br 4 N 2 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: -849.570874142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0075 0.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7021 -162.6065 -166.7470 11.8484 -0.0002 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -849.570895925 Eh
Zero-point correction 0.169109 Eh
Thermal correction to Energy 0.188033 Eh
Thermal correction to Enthalpy 0.188977 Eh
Thermal correction to Gibbs Free Energy 0.118886 Eh
Sum of electronic and zero-point Energies -849.401787 Eh
Sum of electronic and thermal Energies -849.382863 Eh
Sum of electronic and thermal Enthalpies -849.381919 Eh
Sum of electronic and thermal Free Energies -849.452010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0075 0.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9087 -160.4082 -166.7462 -13.3911 -0.0001 -0.0034

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