GENERAL INFO

Title: 000190312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Br 2 N 2 O 4
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: -936.149573419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3968 -6.5865 0.3217 9.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9816 -137.9904 -141.8848 11.7267 -0.1882 -0.7446

JOB |

Energies

Energy Value Units
SCF Done: -936.149672708 Eh
Zero-point correction 0.189013 Eh
Thermal correction to Energy 0.206736 Eh
Thermal correction to Enthalpy 0.207680 Eh
Thermal correction to Gibbs Free Energy 0.139631 Eh
Sum of electronic and zero-point Energies -935.960660 Eh
Sum of electronic and thermal Energies -935.942937 Eh
Sum of electronic and thermal Enthalpies -935.941992 Eh
Sum of electronic and thermal Free Energies -936.010042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7414 7.1718 -0.0075 9.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3427 -141.4664 -141.9509 21.3992 -0.0563 -0.0254

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