GENERAL INFO

Title: 000181946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 Br 1 N 2 O 5
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: -1035.30414355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4159 -2.8512 -0.2431 4.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8870 -136.2263 -135.1272 6.0170 -5.4998 -3.6770

JOB |

Energies

Energy Value Units
SCF Done: -1035.30414041 Eh
Zero-point correction 0.183623 Eh
Thermal correction to Energy 0.202910 Eh
Thermal correction to Enthalpy 0.203854 Eh
Thermal correction to Gibbs Free Energy 0.131536 Eh
Sum of electronic and zero-point Energies -1035.120517 Eh
Sum of electronic and thermal Energies -1035.101231 Eh
Sum of electronic and thermal Enthalpies -1035.100286 Eh
Sum of electronic and thermal Free Energies -1035.172605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1672 3.1325 0.0815 4.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1295 -140.9829 -134.8786 -6.2810 5.8403 -3.3396

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