GENERAL INFO

Title: 000054549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Br 3 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: -650.042442408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2835 -1.4904 0.0002 1.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6992 -119.3697 -129.1321 -5.4173 0.0004 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -650.042295906 Eh
Zero-point correction 0.133131 Eh
Thermal correction to Energy 0.147937 Eh
Thermal correction to Enthalpy 0.148881 Eh
Thermal correction to Gibbs Free Energy 0.087558 Eh
Sum of electronic and zero-point Energies -649.909165 Eh
Sum of electronic and thermal Energies -649.894359 Eh
Sum of electronic and thermal Enthalpies -649.893414 Eh
Sum of electronic and thermal Free Energies -649.954738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1476 -1.5105 -0.0002 1.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5499 -117.1686 -129.1322 5.0348 0.0005 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License