GENERAL INFO

Title: 000110014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 5 Br 9 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: -806.346180983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3251 -2.2927 -2.4597 3.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.7660 -218.0187 -226.7051 3.7819 -0.5573 4.5759

JOB |

Energies

Energy Value Units
SCF Done: -806.346124288 Eh
Zero-point correction 0.148905 Eh
Thermal correction to Energy 0.177247 Eh
Thermal correction to Enthalpy 0.178192 Eh
Thermal correction to Gibbs Free Energy 0.077800 Eh
Sum of electronic and zero-point Energies -806.197219 Eh
Sum of electronic and thermal Energies -806.168877 Eh
Sum of electronic and thermal Enthalpies -806.167933 Eh
Sum of electronic and thermal Free Energies -806.268324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5429 2.2434 2.3784 3.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.5046 -216.4335 -226.7702 -1.9280 0.9941 4.8269

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