GENERAL INFO

Title: 000170610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Br 2 Cl 2 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: -2052.82979185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5836 -1.6186 -3.7478 4.8312

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9778 -162.0355 -165.3146 -0.9729 -1.3170 11.1262

JOB |

Energies

Energy Value Units
SCF Done: -2052.82974890 Eh
Zero-point correction 0.228453 Eh
Thermal correction to Energy 0.253044 Eh
Thermal correction to Enthalpy 0.253988 Eh
Thermal correction to Gibbs Free Energy 0.167863 Eh
Sum of electronic and zero-point Energies -2052.601296 Eh
Sum of electronic and thermal Energies -2052.576705 Eh
Sum of electronic and thermal Enthalpies -2052.575761 Eh
Sum of electronic and thermal Free Energies -2052.661886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8548 -0.8624 4.3776 4.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8902 -166.6247 -157.1543 7.8619 1.8809 -12.1901

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