GENERAL INFO

Title: 000297628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H6Br2O4
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: -749.508888142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9420 3.5669 -1.3874 5.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3220 -117.2452 -116.9163 6.3517 -12.1435 4.5352

JOB |

Energies

Energy Value Units
SCF Done: -749.508886690 Eh
Zero-point correction 0.144847 Eh
Thermal correction to Energy 0.160290 Eh
Thermal correction to Enthalpy 0.161234 Eh
Thermal correction to Gibbs Free Energy 0.097388 Eh
Sum of electronic and zero-point Energies -749.364040 Eh
Sum of electronic and thermal Energies -749.348597 Eh
Sum of electronic and thermal Enthalpies -749.347652 Eh
Sum of electronic and thermal Free Energies -749.411499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2481 3.9390 2.0313 5.4947

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5443 -128.5380 -111.9410 7.1022 -7.3238 -2.5994

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