GENERAL INFO

Title: 000193830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Br 1 O 6 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: -921.945158423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3929 -0.8442 2.7501 4.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9808 -73.1035 -84.6013 -5.5868 -8.7704 0.2126

JOB |

Energies

Energy Value Units
SCF Done: -921.945184112 Eh
Zero-point correction 0.081209 Eh
Thermal correction to Energy 0.093870 Eh
Thermal correction to Enthalpy 0.094814 Eh
Thermal correction to Gibbs Free Energy 0.040309 Eh
Sum of electronic and zero-point Energies -921.863975 Eh
Sum of electronic and thermal Energies -921.851314 Eh
Sum of electronic and thermal Enthalpies -921.850370 Eh
Sum of electronic and thermal Free Energies -921.904875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6599 2.4387 -2.6005 4.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1392 -73.3333 -84.3939 1.0530 9.6332 4.6552

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