GENERAL INFO

Title: 000229378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14BrO6P
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: -1232.33776499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9706 0.8042 -2.5051 2.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6635 -119.7428 -136.7092 -6.9394 -11.0918 -6.0054

JOB |

Energies

Energy Value Units
SCF Done: -1232.33778241 Eh
Zero-point correction 0.239160 Eh
Thermal correction to Energy 0.259659 Eh
Thermal correction to Enthalpy 0.260604 Eh
Thermal correction to Gibbs Free Energy 0.186037 Eh
Sum of electronic and zero-point Energies -1232.098622 Eh
Sum of electronic and thermal Energies -1232.078123 Eh
Sum of electronic and thermal Enthalpies -1232.077179 Eh
Sum of electronic and thermal Free Energies -1232.151745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2854 0.7600 2.3743 2.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0476 -132.9261 -126.3852 10.3150 7.2531 -10.4164

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