GENERAL INFO

Title: 000109053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 Br 6 O 8 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: -1948.88486319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 5.6600 0.0054 5.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.9497 -286.2818 -277.5878 -0.0070 16.1796 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1948.88478482 Eh
Zero-point correction 0.392451 Eh
Thermal correction to Energy 0.430245 Eh
Thermal correction to Enthalpy 0.431190 Eh
Thermal correction to Gibbs Free Energy 0.308118 Eh
Sum of electronic and zero-point Energies -1948.492334 Eh
Sum of electronic and thermal Energies -1948.454539 Eh
Sum of electronic and thermal Enthalpies -1948.453595 Eh
Sum of electronic and thermal Free Energies -1948.576667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 -5.6600 -0.0056 5.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.8361 -290.1962 -278.7041 0.0079 -16.2896 0.0031

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