GENERAL INFO

Title: 000093036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Br 1 N 2 O 8 P 1
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: -1414.75629671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1327 4.6595 -5.3971 7.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3386 -139.7893 -143.7183 8.0519 18.7654 -6.3714

JOB |

Energies

Energy Value Units
SCF Done: -1414.75623902 Eh
Zero-point correction 0.226495 Eh
Thermal correction to Energy 0.248235 Eh
Thermal correction to Enthalpy 0.249179 Eh
Thermal correction to Gibbs Free Energy 0.173406 Eh
Sum of electronic and zero-point Energies -1414.529744 Eh
Sum of electronic and thermal Energies -1414.508004 Eh
Sum of electronic and thermal Enthalpies -1414.507060 Eh
Sum of electronic and thermal Free Energies -1414.582833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4109 3.0266 5.6608 7.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5448 -131.7540 -142.9863 0.2656 19.3530 2.0559

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