GENERAL INFO

Title: 000016305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Br 2 O 1
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: -563.324642454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0130 -0.4287 -0.0024 0.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1855 -101.0255 -105.0691 0.0276 4.3198 -0.0294

JOB |

Energies

Energy Value Units
SCF Done: -563.324644723 Eh
Zero-point correction 0.161141 Eh
Thermal correction to Energy 0.174460 Eh
Thermal correction to Enthalpy 0.175404 Eh
Thermal correction to Gibbs Free Energy 0.117050 Eh
Sum of electronic and zero-point Energies -563.163503 Eh
Sum of electronic and thermal Energies -563.150184 Eh
Sum of electronic and thermal Enthalpies -563.149240 Eh
Sum of electronic and thermal Free Energies -563.207595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0130 0.4287 0.0008 0.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2645 -100.6481 -104.9898 -0.0386 -4.1876 -0.0423

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