GENERAL INFO

Title: 000084794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 2 Br 10 O 4
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: -1044.32829056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -0.0005 0.0026 0.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.7108 -248.4469 -271.3197 0.0004 -3.3483 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1044.32830289 Eh
Zero-point correction 0.133110 Eh
Thermal correction to Energy 0.166661 Eh
Thermal correction to Enthalpy 0.167606 Eh
Thermal correction to Gibbs Free Energy 0.051453 Eh
Sum of electronic and zero-point Energies -1044.195193 Eh
Sum of electronic and thermal Energies -1044.161642 Eh
Sum of electronic and thermal Enthalpies -1044.160697 Eh
Sum of electronic and thermal Free Energies -1044.276850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 0.0005 -0.0026 0.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.7699 -248.4463 -271.2583 -0.0007 3.5406 0.0000

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