GENERAL INFO

Title: 000126807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 Br 1 O 5 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: -808.762546036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0158 -0.4649 2.3826 3.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1837 -68.1613 -77.0742 4.9056 2.0291 -1.9175

JOB |

Energies

Energy Value Units
SCF Done: -808.762530496 Eh
Zero-point correction 0.072239 Eh
Thermal correction to Energy 0.083343 Eh
Thermal correction to Enthalpy 0.084287 Eh
Thermal correction to Gibbs Free Energy 0.033528 Eh
Sum of electronic and zero-point Energies -808.690291 Eh
Sum of electronic and thermal Energies -808.679188 Eh
Sum of electronic and thermal Enthalpies -808.678244 Eh
Sum of electronic and thermal Free Energies -808.729002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9957 2.1990 -2.0324 3.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2073 -57.8973 -76.9710 -6.2603 -3.4998 2.6852

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