GENERAL INFO

Title: 000065569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 Br 4 O 4
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: -1121.17404377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0678 0.5300 -5.2653 5.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4839 -176.6189 -202.3574 -3.0331 -8.5999 13.8615

JOB |

Energies

Energy Value Units
SCF Done: -1121.17405064 Eh
Zero-point correction 0.243113 Eh
Thermal correction to Energy 0.268855 Eh
Thermal correction to Enthalpy 0.269800 Eh
Thermal correction to Gibbs Free Energy 0.180810 Eh
Sum of electronic and zero-point Energies -1120.930937 Eh
Sum of electronic and thermal Energies -1120.905195 Eh
Sum of electronic and thermal Enthalpies -1120.904251 Eh
Sum of electronic and thermal Free Energies -1120.993240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2473 -0.5359 5.2589 5.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4785 -177.4273 -202.0344 1.9735 7.9291 17.9028

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