GENERAL INFO

Title: 000074657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 1 O 3
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: -547.424977403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2538 2.4586 0.1431 3.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4645 -76.5568 -80.9432 -9.7250 -0.7128 0.0634

JOB |

Energies

Energy Value Units
SCF Done: -547.424977352 Eh
Zero-point correction 0.133344 Eh
Thermal correction to Energy 0.144801 Eh
Thermal correction to Enthalpy 0.145745 Eh
Thermal correction to Gibbs Free Energy 0.092948 Eh
Sum of electronic and zero-point Energies -547.291634 Eh
Sum of electronic and thermal Energies -547.280176 Eh
Sum of electronic and thermal Enthalpies -547.279232 Eh
Sum of electronic and thermal Free Energies -547.332029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1955 -2.5147 -0.0047 3.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1493 -76.4814 -80.9262 12.2970 0.0332 -0.0127

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