GENERAL INFO

Title: 000222198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14Br2O4
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: -716.229401821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0054 -3.1590 -0.0795 3.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6787 -115.3579 -112.6268 -0.1776 5.6124 -0.0333

JOB |

Energies

Energy Value Units
SCF Done: -716.229449308 Eh
Zero-point correction 0.226112 Eh
Thermal correction to Energy 0.245122 Eh
Thermal correction to Enthalpy 0.246067 Eh
Thermal correction to Gibbs Free Energy 0.174554 Eh
Sum of electronic and zero-point Energies -716.003337 Eh
Sum of electronic and thermal Energies -715.984327 Eh
Sum of electronic and thermal Enthalpies -715.983383 Eh
Sum of electronic and thermal Free Energies -716.054895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -0.0218 3.1593 3.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8401 -111.4713 -117.2461 7.9801 -0.0145 0.0795

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