GENERAL INFO

Title: 000115797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 Br 2 Cl 3 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: -2517.04954378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7553 0.7241 1.0396 1.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.0923 -171.7249 -186.6717 6.9823 -0.2927 -10.4669

JOB |

Energies

Energy Value Units
SCF Done: -2517.04941269 Eh
Zero-point correction 0.314491 Eh
Thermal correction to Energy 0.341597 Eh
Thermal correction to Enthalpy 0.342541 Eh
Thermal correction to Gibbs Free Energy 0.248186 Eh
Sum of electronic and zero-point Energies -2516.734922 Eh
Sum of electronic and thermal Energies -2516.707816 Eh
Sum of electronic and thermal Enthalpies -2516.706872 Eh
Sum of electronic and thermal Free Energies -2516.801226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8289 0.7555 -0.9598 1.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4486 -174.8970 -184.9842 -9.8627 -0.5117 11.8328

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