GENERAL INFO

Title: 000096260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Br 2 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: -561.183596900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9296 -1.1382 -0.0054 3.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7605 -86.0252 -103.9412 -1.0164 0.0934 -0.4164

JOB |

Energies

Energy Value Units
SCF Done: -561.183606344 Eh
Zero-point correction 0.131559 Eh
Thermal correction to Energy 0.144257 Eh
Thermal correction to Enthalpy 0.145201 Eh
Thermal correction to Gibbs Free Energy 0.090612 Eh
Sum of electronic and zero-point Energies -561.052048 Eh
Sum of electronic and thermal Energies -561.039350 Eh
Sum of electronic and thermal Enthalpies -561.038406 Eh
Sum of electronic and thermal Free Energies -561.092994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9590 1.0592 -0.0015 3.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7518 -86.0697 -103.9492 -1.4973 -0.0003 -0.0025

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