GENERAL INFO

Title: 000021393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 Br 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: -786.837275656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5423 -3.5593 -0.8804 3.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9797 -83.3795 -89.8018 -2.7604 -2.3923 -4.2750

JOB |

Energies

Energy Value Units
SCF Done: -786.837332778 Eh
Zero-point correction 0.108785 Eh
Thermal correction to Energy 0.121444 Eh
Thermal correction to Enthalpy 0.122388 Eh
Thermal correction to Gibbs Free Energy 0.066190 Eh
Sum of electronic and zero-point Energies -786.728547 Eh
Sum of electronic and thermal Energies -786.715889 Eh
Sum of electronic and thermal Enthalpies -786.714945 Eh
Sum of electronic and thermal Free Energies -786.771143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0439 -2.9310 -2.4780 3.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7836 -79.7682 -92.8462 -4.8044 -5.5297 0.0949

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