GENERAL INFO

Title: 000240103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H4Br3O4P
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: -760.344282116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9165 -1.3957 2.5018 3.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9766 -88.2972 -95.7211 -3.5691 6.3038 6.0800

JOB |

Energies

Energy Value Units
SCF Done: -760.344257687 Eh
Zero-point correction 0.068947 Eh
Thermal correction to Energy 0.081648 Eh
Thermal correction to Enthalpy 0.082592 Eh
Thermal correction to Gibbs Free Energy 0.025960 Eh
Sum of electronic and zero-point Energies -760.275311 Eh
Sum of electronic and thermal Energies -760.262610 Eh
Sum of electronic and thermal Enthalpies -760.261666 Eh
Sum of electronic and thermal Free Energies -760.318297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9085 -0.0353 2.8705 3.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0459 -84.8883 -98.5376 0.0922 -10.4412 0.1620

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