GENERAL INFO

Title: 000229908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8BrClO3
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: -893.842584875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7930 -1.5609 -0.6038 1.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2202 -86.8458 -72.7171 2.7870 2.9820 1.4536

JOB |

Energies

Energy Value Units
SCF Done: -893.842579128 Eh
Zero-point correction 0.129830 Eh
Thermal correction to Energy 0.141530 Eh
Thermal correction to Enthalpy 0.142475 Eh
Thermal correction to Gibbs Free Energy 0.087950 Eh
Sum of electronic and zero-point Energies -893.712749 Eh
Sum of electronic and thermal Energies -893.701049 Eh
Sum of electronic and thermal Enthalpies -893.700104 Eh
Sum of electronic and thermal Free Energies -893.754629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6878 -0.5455 1.6308 1.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1813 -82.8052 -75.3697 1.3450 1.7187 8.9807

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