GENERAL INFO

Title: 000068513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Br 1 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: -621.411906124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9519 -3.7047 -0.1323 3.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5214 -82.3398 -84.2217 1.1019 0.4751 0.0714

JOB |

Energies

Energy Value Units
SCF Done: -621.411969212 Eh
Zero-point correction 0.115602 Eh
Thermal correction to Energy 0.127425 Eh
Thermal correction to Enthalpy 0.128369 Eh
Thermal correction to Gibbs Free Energy 0.074739 Eh
Sum of electronic and zero-point Energies -621.296367 Eh
Sum of electronic and thermal Energies -621.284544 Eh
Sum of electronic and thermal Enthalpies -621.283600 Eh
Sum of electronic and thermal Free Energies -621.337230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8474 3.3511 -0.0308 3.8267

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5930 -77.9482 -84.2475 -0.2147 -0.2262 0.0630

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