GENERAL INFO

Title: 000278439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14Br2O4
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: -868.462902404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5375 -1.8322 -0.0790 1.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3406 -126.7385 -144.9347 7.8134 5.2559 -0.6121

JOB |

Energies

Energy Value Units
SCF Done: -868.462852942 Eh
Zero-point correction 0.249138 Eh
Thermal correction to Energy 0.271110 Eh
Thermal correction to Enthalpy 0.272054 Eh
Thermal correction to Gibbs Free Energy 0.192592 Eh
Sum of electronic and zero-point Energies -868.213715 Eh
Sum of electronic and thermal Energies -868.191743 Eh
Sum of electronic and thermal Enthalpies -868.190799 Eh
Sum of electronic and thermal Free Energies -868.270261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6902 -1.2259 1.2931 1.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5559 -134.6183 -137.0565 0.8910 9.4626 -8.3879

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