GENERAL INFO

Title: 000091678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 4 Br 10 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: -819.108444897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.0005 -2.5286 2.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.2317 -239.2101 -234.1699 -2.0883 -0.0016 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -819.108438730 Eh
Zero-point correction 0.138076 Eh
Thermal correction to Energy 0.168104 Eh
Thermal correction to Enthalpy 0.169048 Eh
Thermal correction to Gibbs Free Energy 0.063801 Eh
Sum of electronic and zero-point Energies -818.970362 Eh
Sum of electronic and thermal Energies -818.940335 Eh
Sum of electronic and thermal Enthalpies -818.939391 Eh
Sum of electronic and thermal Free Energies -819.044638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0002 2.5287 2.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.2712 -239.1710 -233.5933 2.0600 -0.0003 0.0006

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