GENERAL INFO

Title: 000066498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 8 Br 2 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: -753.660680981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4988 3.1121 -0.0003 3.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3007 -123.6874 -137.9328 12.9186 -0.0010 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -753.660643776 Eh
Zero-point correction 0.193343 Eh
Thermal correction to Energy 0.208688 Eh
Thermal correction to Enthalpy 0.209632 Eh
Thermal correction to Gibbs Free Energy 0.148622 Eh
Sum of electronic and zero-point Energies -753.467301 Eh
Sum of electronic and thermal Energies -753.451956 Eh
Sum of electronic and thermal Enthalpies -753.451012 Eh
Sum of electronic and thermal Free Energies -753.512021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7848 -2.8584 0.0003 3.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0407 -122.8538 -137.9332 -12.0036 0.0010 0.0014

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