GENERAL INFO

Title: 000169938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Br 1 N 2 O 7 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: -1378.86192875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7588 5.8000 -5.5397 8.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4251 -148.8688 -145.7499 2.1851 18.4212 -4.5870

JOB |

Energies

Energy Value Units
SCF Done: -1378.86192341 Eh
Zero-point correction 0.250209 Eh
Thermal correction to Energy 0.272332 Eh
Thermal correction to Enthalpy 0.273276 Eh
Thermal correction to Gibbs Free Energy 0.196928 Eh
Sum of electronic and zero-point Energies -1378.611715 Eh
Sum of electronic and thermal Energies -1378.589591 Eh
Sum of electronic and thermal Enthalpies -1378.588647 Eh
Sum of electronic and thermal Free Energies -1378.664996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3952 -2.4011 5.0270 8.4814

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0566 -141.1462 -145.7523 0.5216 -17.8004 7.3175

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