GENERAL INFO

Title: 000216934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14BrCl2O4P
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: -2040.05883021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5484 -1.6671 2.9528 4.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2138 -138.4626 -155.4034 -7.7728 3.8772 -3.6247

JOB |

Energies

Energy Value Units
SCF Done: -2040.05869627 Eh
Zero-point correction 0.238952 Eh
Thermal correction to Energy 0.262640 Eh
Thermal correction to Enthalpy 0.263584 Eh
Thermal correction to Gibbs Free Energy 0.179203 Eh
Sum of electronic and zero-point Energies -2039.819744 Eh
Sum of electronic and thermal Energies -2039.796056 Eh
Sum of electronic and thermal Enthalpies -2039.795112 Eh
Sum of electronic and thermal Free Energies -2039.879494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1377 2.5670 -2.6155 4.2427

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0519 -134.7040 -155.4620 9.9333 -4.1149 -0.7833

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