GENERAL INFO

Title: 000228783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7BrO4
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: -660.606309058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6066 -0.4746 -0.7243 1.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1816 -93.1707 -92.9772 -1.4792 4.6194 4.0465

JOB |

Energies

Energy Value Units
SCF Done: -660.606220505 Eh
Zero-point correction 0.142281 Eh
Thermal correction to Energy 0.155643 Eh
Thermal correction to Enthalpy 0.156587 Eh
Thermal correction to Gibbs Free Energy 0.099347 Eh
Sum of electronic and zero-point Energies -660.463939 Eh
Sum of electronic and thermal Energies -660.450578 Eh
Sum of electronic and thermal Enthalpies -660.449634 Eh
Sum of electronic and thermal Free Energies -660.506873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6749 0.2580 -0.7712 1.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8800 -93.4874 -92.0923 3.0024 -3.1746 -5.1408

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