GENERAL INFO

Title: 000292640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7BrO4
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: -546.468737680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4422 1.4709 1.4738 2.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5684 -83.6533 -72.9934 5.7263 8.1026 3.1563

JOB |

Energies

Energy Value Units
SCF Done: -546.468703431 Eh
Zero-point correction 0.125035 Eh
Thermal correction to Energy 0.137045 Eh
Thermal correction to Enthalpy 0.137989 Eh
Thermal correction to Gibbs Free Energy 0.082572 Eh
Sum of electronic and zero-point Energies -546.343668 Eh
Sum of electronic and thermal Energies -546.331659 Eh
Sum of electronic and thermal Enthalpies -546.330714 Eh
Sum of electronic and thermal Free Energies -546.386131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0936 1.7078 1.2671 2.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4348 -78.7947 -73.0495 8.4316 5.7532 6.6834

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