GENERAL INFO

Title: 000259178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14Br2N2O3
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: -864.663125753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0588 -0.1228 0.5599 0.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7876 -128.4078 -149.0349 6.9996 -0.0223 3.3416

JOB |

Energies

Energy Value Units
SCF Done: -864.663067277 Eh
Zero-point correction 0.251528 Eh
Thermal correction to Energy 0.272337 Eh
Thermal correction to Enthalpy 0.273282 Eh
Thermal correction to Gibbs Free Energy 0.195224 Eh
Sum of electronic and zero-point Energies -864.411540 Eh
Sum of electronic and thermal Energies -864.390730 Eh
Sum of electronic and thermal Enthalpies -864.389786 Eh
Sum of electronic and thermal Free Energies -864.467844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0654 -0.2570 0.5113 0.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7348 -133.1315 -141.2294 2.8854 8.3779 10.0121

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