GENERAL INFO

Title: 000011729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 Br 1 O 2
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: -280.829801329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7764 -1.8258 0.7119 2.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2877 -42.5169 -50.3960 3.0629 3.2634 0.4863

JOB |

Energies

Energy Value Units
SCF Done: -280.829822295 Eh
Zero-point correction 0.078353 Eh
Thermal correction to Energy 0.085339 Eh
Thermal correction to Enthalpy 0.086283 Eh
Thermal correction to Gibbs Free Energy 0.045714 Eh
Sum of electronic and zero-point Energies -280.751469 Eh
Sum of electronic and thermal Energies -280.744483 Eh
Sum of electronic and thermal Enthalpies -280.743539 Eh
Sum of electronic and thermal Free Energies -280.784108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1044 0.4883 -1.7278 2.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7570 -40.1346 -47.7996 -4.0194 -3.5703 -3.0478

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