GENERAL INFO

Title: 000178686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Br 5 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: -675.581178886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8788 1.2189 0.0001 1.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8398 -149.1914 -157.6436 -1.6218 0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -675.581174605 Eh
Zero-point correction 0.112552 Eh
Thermal correction to Energy 0.130635 Eh
Thermal correction to Enthalpy 0.131579 Eh
Thermal correction to Gibbs Free Energy 0.061113 Eh
Sum of electronic and zero-point Energies -675.468622 Eh
Sum of electronic and thermal Energies -675.450539 Eh
Sum of electronic and thermal Enthalpies -675.449595 Eh
Sum of electronic and thermal Free Energies -675.520061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8934 -1.2080 -0.0001 1.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1267 -148.3144 -157.6434 0.7351 -0.0004 0.0000

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