GENERAL INFO

Title: 000238041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H9Br12O4P
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: -1606.71505366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0495 -0.0032 -3.3380 3.3383

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.9500 -334.1236 -333.7960 0.3306 -0.0101 -0.1770

JOB |

Energies

Energy Value Units
SCF Done: -1606.71495542 Eh
Zero-point correction 0.240711 Eh
Thermal correction to Energy 0.284524 Eh
Thermal correction to Enthalpy 0.285468 Eh
Thermal correction to Gibbs Free Energy 0.151010 Eh
Sum of electronic and zero-point Energies -1606.474244 Eh
Sum of electronic and thermal Energies -1606.430432 Eh
Sum of electronic and thermal Enthalpies -1606.429487 Eh
Sum of electronic and thermal Free Energies -1606.563945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0267 0.0255 3.3386 3.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.3734 -333.7031 -331.4313 0.0525 0.1236 0.0766

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