GENERAL INFO

Title: 000288536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Br2O4
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: -713.875508567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2035 1.2135 -0.9745 3.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1483 -114.4162 -112.7223 -0.2235 1.8491 0.5566

JOB |

Energies

Energy Value Units
SCF Done: -713.875543146 Eh
Zero-point correction 0.182632 Eh
Thermal correction to Energy 0.199667 Eh
Thermal correction to Enthalpy 0.200611 Eh
Thermal correction to Gibbs Free Energy 0.134553 Eh
Sum of electronic and zero-point Energies -713.692911 Eh
Sum of electronic and thermal Energies -713.675876 Eh
Sum of electronic and thermal Enthalpies -713.674932 Eh
Sum of electronic and thermal Free Energies -713.740990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4873 0.7122 0.1117 3.5610

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4697 -114.3559 -112.8562 3.2091 -0.0996 -0.2819

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