GENERAL INFO

Title: 000228077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4BrNO6
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: -825.695630703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6112 -0.5591 1.1445 2.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0757 -102.3281 -100.5090 12.9327 -8.1088 -4.5570

JOB |

Energies

Energy Value Units
SCF Done: -825.695605234 Eh
Zero-point correction 0.115999 Eh
Thermal correction to Energy 0.130669 Eh
Thermal correction to Enthalpy 0.131614 Eh
Thermal correction to Gibbs Free Energy 0.071154 Eh
Sum of electronic and zero-point Energies -825.579606 Eh
Sum of electronic and thermal Energies -825.564936 Eh
Sum of electronic and thermal Enthalpies -825.563992 Eh
Sum of electronic and thermal Free Energies -825.624451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6375 0.0321 1.2391 2.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9119 -94.1839 -100.8346 11.9291 -7.5078 -6.0437

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