GENERAL INFO

Title: 000258450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6Br2O2
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: -713.407146632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -4.1552 0.0011 4.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9157 -140.7984 -123.2535 -0.0018 0.0016 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -713.407146632 Eh
Zero-point correction 0.155746 Eh
Thermal correction to Energy 0.170385 Eh
Thermal correction to Enthalpy 0.171330 Eh
Thermal correction to Gibbs Free Energy 0.111149 Eh
Sum of electronic and zero-point Energies -713.251400 Eh
Sum of electronic and thermal Energies -713.236761 Eh
Sum of electronic and thermal Enthalpies -713.235817 Eh
Sum of electronic and thermal Free Energies -713.295998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.1552 -0.0011 4.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9157 -149.1693 -123.2535 0.0000 0.0016 -0.0056

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