GENERAL INFO

Title: 000248196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6Br4N2O2
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: -697.258373717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0954 -0.9730 -0.0078 0.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1863 -149.9524 -136.9450 3.3427 0.0374 -0.1059

JOB |

Energies

Energy Value Units
SCF Done: -697.258354097 Eh
Zero-point correction 0.141878 Eh
Thermal correction to Energy 0.160806 Eh
Thermal correction to Enthalpy 0.161750 Eh
Thermal correction to Gibbs Free Energy 0.090766 Eh
Sum of electronic and zero-point Energies -697.116476 Eh
Sum of electronic and thermal Energies -697.097548 Eh
Sum of electronic and thermal Enthalpies -697.096604 Eh
Sum of electronic and thermal Free Energies -697.167588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1330 -0.9685 0.0006 0.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6313 -150.4291 -136.9440 3.5797 -0.0037 0.0004

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