GENERAL INFO

Title: 000154418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Br 3 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: -457.599386128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8623 -3.1141 -1.4697 3.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5447 -79.5422 -89.7518 5.5246 0.7750 4.1440

JOB |

Energies

Energy Value Units
SCF Done: -457.599369363 Eh
Zero-point correction 0.073685 Eh
Thermal correction to Energy 0.085506 Eh
Thermal correction to Enthalpy 0.086450 Eh
Thermal correction to Gibbs Free Energy 0.031432 Eh
Sum of electronic and zero-point Energies -457.525684 Eh
Sum of electronic and thermal Energies -457.513863 Eh
Sum of electronic and thermal Enthalpies -457.512919 Eh
Sum of electronic and thermal Free Energies -457.567938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4163 3.0148 -0.6333 3.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7144 -73.3407 -91.1581 1.8471 0.7242 -1.7331

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