GENERAL INFO

Title: 000230401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H3BrO3
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: -392.826215828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3684 -3.4964 3.1080 4.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7282 -58.2341 -50.4293 -1.3021 -2.4471 -0.3990

JOB |

Energies

Energy Value Units
SCF Done: -392.826213588 Eh
Zero-point correction 0.066367 Eh
Thermal correction to Energy 0.073599 Eh
Thermal correction to Enthalpy 0.074543 Eh
Thermal correction to Gibbs Free Energy 0.032642 Eh
Sum of electronic and zero-point Energies -392.759846 Eh
Sum of electronic and thermal Energies -392.752615 Eh
Sum of electronic and thermal Enthalpies -392.751671 Eh
Sum of electronic and thermal Free Energies -392.793572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5376 -2.3004 3.7901 4.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0022 -62.7451 -50.3282 -1.9153 -6.2773 -0.3004

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