GENERAL INFO

Title: 000288851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13BrO
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: -552.962587328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8912 4.3985 -0.6987 5.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4590 -94.6806 -93.3505 8.9340 -1.5187 0.4002

JOB |

Energies

Energy Value Units
SCF Done: -552.962617482 Eh
Zero-point correction 0.216391 Eh
Thermal correction to Energy 0.229451 Eh
Thermal correction to Enthalpy 0.230395 Eh
Thermal correction to Gibbs Free Energy 0.176050 Eh
Sum of electronic and zero-point Energies -552.746227 Eh
Sum of electronic and thermal Energies -552.733167 Eh
Sum of electronic and thermal Enthalpies -552.732222 Eh
Sum of electronic and thermal Free Energies -552.786567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6697 3.6039 0.4300 5.9143

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5681 -91.7240 -93.2213 -5.4052 -0.6547 0.2423

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