GENERAL INFO

Title: 000279151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5BrNO5P
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: -1016.18259514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5936 -1.7735 0.8967 3.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3565 -84.8886 -102.1808 11.7829 8.4636 -1.2280

JOB |

Energies

Energy Value Units
SCF Done: -1016.18258743 Eh
Zero-point correction 0.111304 Eh
Thermal correction to Energy 0.125755 Eh
Thermal correction to Enthalpy 0.126699 Eh
Thermal correction to Gibbs Free Energy 0.068116 Eh
Sum of electronic and zero-point Energies -1016.071284 Eh
Sum of electronic and thermal Energies -1016.056833 Eh
Sum of electronic and thermal Enthalpies -1016.055889 Eh
Sum of electronic and thermal Free Energies -1016.114471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9531 -1.0619 0.9110 3.2678

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0186 -80.9997 -102.2277 6.0596 7.6973 0.8402

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