GENERAL INFO

Title: 000151721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 5 Br 1 O 6 P 2
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: -1187.60287968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9617 -1.8034 -3.2349 4.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9471 -77.0734 -81.6375 2.2636 -1.8704 -2.0149

JOB |

Energies

Energy Value Units
SCF Done: -1187.60288819 Eh
Zero-point correction 0.080823 Eh
Thermal correction to Energy 0.094483 Eh
Thermal correction to Enthalpy 0.095427 Eh
Thermal correction to Gibbs Free Energy 0.039472 Eh
Sum of electronic and zero-point Energies -1187.522066 Eh
Sum of electronic and thermal Energies -1187.508405 Eh
Sum of electronic and thermal Enthalpies -1187.507461 Eh
Sum of electronic and thermal Free Energies -1187.563416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0759 -1.1998 3.4042 4.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5056 -75.3098 -82.1849 -3.1076 -0.9320 -0.3419

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