GENERAL INFO

Title: 000239045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14Br4N2O2
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: -702.110531794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 0.0037 0.0020 0.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1669 -153.0409 -142.5767 -0.0964 8.7641 1.2242

JOB |

Energies

Energy Value Units
SCF Done: -702.110604960 Eh
Zero-point correction 0.236136 Eh
Thermal correction to Energy 0.256443 Eh
Thermal correction to Enthalpy 0.257387 Eh
Thermal correction to Gibbs Free Energy 0.180360 Eh
Sum of electronic and zero-point Energies -701.874469 Eh
Sum of electronic and thermal Energies -701.854162 Eh
Sum of electronic and thermal Enthalpies -701.853218 Eh
Sum of electronic and thermal Free Energies -701.930245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0068 0.0049 -0.0010 0.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6546 -147.7620 -148.3617 1.6936 9.2642 5.9394

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