GENERAL INFO

Title: 000282491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11Br3O2
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: -463.391672167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2105 -1.0483 -2.3026 2.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5381 -105.8361 -104.6806 0.0351 -9.8388 -1.0820

JOB |

Energies

Energy Value Units
SCF Done: -463.391705309 Eh
Zero-point correction 0.170353 Eh
Thermal correction to Energy 0.184780 Eh
Thermal correction to Enthalpy 0.185724 Eh
Thermal correction to Gibbs Free Energy 0.123804 Eh
Sum of electronic and zero-point Energies -463.221353 Eh
Sum of electronic and thermal Energies -463.206926 Eh
Sum of electronic and thermal Enthalpies -463.205982 Eh
Sum of electronic and thermal Free Energies -463.267901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0855 -1.1532 2.3148 2.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4195 -108.7783 -97.3405 2.9107 -9.7807 3.7006

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