GENERAL INFO

Title: 000262275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10BrClO2
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: -1162.39668986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1422 2.6806 1.1379 2.9156

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0885 -112.0438 -124.0639 13.2070 6.6601 -1.0852

JOB |

Energies

Energy Value Units
SCF Done: -1162.39670808 Eh
Zero-point correction 0.199365 Eh
Thermal correction to Energy 0.215861 Eh
Thermal correction to Enthalpy 0.216806 Eh
Thermal correction to Gibbs Free Energy 0.150504 Eh
Sum of electronic and zero-point Energies -1162.197343 Eh
Sum of electronic and thermal Energies -1162.180847 Eh
Sum of electronic and thermal Enthalpies -1162.179903 Eh
Sum of electronic and thermal Free Energies -1162.246204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2368 2.8485 0.5754 2.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3627 -111.3038 -122.7392 15.3530 3.4875 -2.2336

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