GENERAL INFO

Title: 000244499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12Br2O4
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: -791.185115517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2282 3.4712 0.7617 3.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0315 -110.1484 -128.6843 9.2704 -7.4289 2.1805

JOB |

Energies

Energy Value Units
SCF Done: -791.185065975 Eh
Zero-point correction 0.218298 Eh
Thermal correction to Energy 0.236847 Eh
Thermal correction to Enthalpy 0.237792 Eh
Thermal correction to Gibbs Free Energy 0.166026 Eh
Sum of electronic and zero-point Energies -790.966768 Eh
Sum of electronic and thermal Energies -790.948219 Eh
Sum of electronic and thermal Enthalpies -790.947274 Eh
Sum of electronic and thermal Free Energies -791.019040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0144 -1.8387 -1.2941 3.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3711 -106.8181 -128.7729 5.6155 10.1809 5.0145

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