GENERAL INFO

Title: 000267846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Br2N2O
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: -710.807476271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1495 -0.0119 0.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9539 -126.9407 -128.5256 0.0002 -0.0009 0.0264

JOB |

Energies

Energy Value Units
SCF Done: -710.807476271 Eh
Zero-point correction 0.179293 Eh
Thermal correction to Energy 0.195154 Eh
Thermal correction to Enthalpy 0.196098 Eh
Thermal correction to Gibbs Free Energy 0.134767 Eh
Sum of electronic and zero-point Energies -710.628183 Eh
Sum of electronic and thermal Energies -710.612323 Eh
Sum of electronic and thermal Enthalpies -710.611378 Eh
Sum of electronic and thermal Free Energies -710.672710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1495 0.0118 0.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9539 -126.7074 -128.5256 0.0000 -0.0001 0.0348

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