GENERAL INFO

Title: 000093972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Br 4 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: -397.405420064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0971 -0.1795 0.0002 0.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2478 -97.0706 -108.9183 -6.6145 -0.0168 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -397.405387485 Eh
Zero-point correction 0.089018 Eh
Thermal correction to Energy 0.102336 Eh
Thermal correction to Enthalpy 0.103280 Eh
Thermal correction to Gibbs Free Energy 0.045642 Eh
Sum of electronic and zero-point Energies -397.316369 Eh
Sum of electronic and thermal Energies -397.303051 Eh
Sum of electronic and thermal Enthalpies -397.302107 Eh
Sum of electronic and thermal Free Energies -397.359746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0675 0.1924 -0.0001 0.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1071 -95.2861 -108.9185 4.6250 -0.0009 -0.0010

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