GENERAL INFO

Title: 000289353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14Br2O4
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: -678.153134370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 5.6460 0.0001 5.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2502 -111.2251 -105.5531 0.0070 -18.4735 -0.0108

JOB |

Energies

Energy Value Units
SCF Done: -678.153329158 Eh
Zero-point correction 0.226104 Eh
Thermal correction to Energy 0.241102 Eh
Thermal correction to Enthalpy 0.242046 Eh
Thermal correction to Gibbs Free Energy 0.180653 Eh
Sum of electronic and zero-point Energies -677.927225 Eh
Sum of electronic and thermal Energies -677.912227 Eh
Sum of electronic and thermal Enthalpies -677.911283 Eh
Sum of electronic and thermal Free Energies -677.972676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.6462 -0.0001 5.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0671 -104.2975 -99.7293 0.0003 -16.9084 -0.0007

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