GENERAL INFO

Title: 000161729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 Br 3 O 4 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: -1035.12451176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3924 -1.2841 -0.5098 2.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5578 -121.4872 -157.2337 -2.3760 5.1955 -11.1626

JOB |

Energies

Energy Value Units
SCF Done: -1035.12445024 Eh
Zero-point correction 0.266636 Eh
Thermal correction to Energy 0.289116 Eh
Thermal correction to Enthalpy 0.290060 Eh
Thermal correction to Gibbs Free Energy 0.207663 Eh
Sum of electronic and zero-point Energies -1034.857815 Eh
Sum of electronic and thermal Energies -1034.835334 Eh
Sum of electronic and thermal Enthalpies -1034.834390 Eh
Sum of electronic and thermal Free Energies -1034.916787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0916 1.7924 -0.2186 2.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0794 -121.8672 -155.5429 0.6033 -6.3581 14.4932

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