GENERAL INFO

Title: 000224466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4BrClO3
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: -967.569097582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2231 0.0570 -0.0350 1.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8408 -79.5147 -86.2608 -9.9061 -0.0655 0.3269

JOB |

Energies

Energy Value Units
SCF Done: -967.569136965 Eh
Zero-point correction 0.095902 Eh
Thermal correction to Energy 0.107200 Eh
Thermal correction to Enthalpy 0.108144 Eh
Thermal correction to Gibbs Free Energy 0.056526 Eh
Sum of electronic and zero-point Energies -967.473235 Eh
Sum of electronic and thermal Energies -967.461937 Eh
Sum of electronic and thermal Enthalpies -967.460993 Eh
Sum of electronic and thermal Free Energies -967.512611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8940 0.8375 0.0034 1.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3843 -72.7360 -86.2641 -3.7819 -0.0199 -0.0011

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