GENERAL INFO

Title: 000270189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10Br2O2
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: -867.969786261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0013 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8974 -162.4871 -130.2998 -7.0637 -0.0072 0.0231

JOB |

Energies

Energy Value Units
SCF Done: -867.969833836 Eh
Zero-point correction 0.220366 Eh
Thermal correction to Energy 0.238021 Eh
Thermal correction to Enthalpy 0.238965 Eh
Thermal correction to Gibbs Free Energy 0.171387 Eh
Sum of electronic and zero-point Energies -867.749468 Eh
Sum of electronic and thermal Energies -867.731813 Eh
Sum of electronic and thermal Enthalpies -867.730868 Eh
Sum of electronic and thermal Free Energies -867.798447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0013 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9182 -163.4651 -130.3007 -2.0442 -0.0120 -0.0688

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