GENERAL INFO

Title: 000262274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Br2ClO2
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: -1175.16058126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6831 -0.0206 -2.2140 4.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1822 -134.5063 -135.8922 -0.1390 -12.7572 -0.1097

JOB |

Energies

Energy Value Units
SCF Done: -1175.16057291 Eh
Zero-point correction 0.188265 Eh
Thermal correction to Energy 0.205782 Eh
Thermal correction to Enthalpy 0.206727 Eh
Thermal correction to Gibbs Free Energy 0.137421 Eh
Sum of electronic and zero-point Energies -1174.972307 Eh
Sum of electronic and thermal Energies -1174.954790 Eh
Sum of electronic and thermal Enthalpies -1174.953846 Eh
Sum of electronic and thermal Free Energies -1175.023152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7144 0.0049 -2.1614 4.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9738 -134.5042 -135.9318 0.0222 -11.3236 -0.1014

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