GENERAL INFO

Title: 000101059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 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: -600.653343321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3474 0.0006 1.2651 1.3119

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6390 -140.3115 -143.3571 -0.0039 -9.1463 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -600.653371826 Eh
Zero-point correction 0.120897 Eh
Thermal correction to Energy 0.138953 Eh
Thermal correction to Enthalpy 0.139897 Eh
Thermal correction to Gibbs Free Energy 0.069059 Eh
Sum of electronic and zero-point Energies -600.532475 Eh
Sum of electronic and thermal Energies -600.514419 Eh
Sum of electronic and thermal Enthalpies -600.513475 Eh
Sum of electronic and thermal Free Energies -600.584313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2470 -0.0003 1.2887 1.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5460 -140.3107 -141.7328 -0.0021 11.1345 0.0003

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