GENERAL INFO

Title: 000220334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7BrN2O6
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: -1072.36326465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1926 0.4337 -0.2556 3.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5698 -145.9690 -140.0578 0.7514 -0.0074 8.7549

JOB |

Energies

Energy Value Units
SCF Done: -1072.36321967 Eh
Zero-point correction 0.183178 Eh
Thermal correction to Energy 0.202250 Eh
Thermal correction to Enthalpy 0.203194 Eh
Thermal correction to Gibbs Free Energy 0.131232 Eh
Sum of electronic and zero-point Energies -1072.180042 Eh
Sum of electronic and thermal Energies -1072.160970 Eh
Sum of electronic and thermal Enthalpies -1072.160026 Eh
Sum of electronic and thermal Free Energies -1072.231987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2106 0.3729 0.0034 3.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5163 -152.2274 -133.7661 -0.7678 -0.0001 0.0217

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