GENERAL INFO

Title: 000283889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19BrO2
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: -669.701793257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7662 -2.2458 0.0019 2.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6976 -103.6682 -108.9449 0.0488 2.8248 0.4972

JOB |

Energies

Energy Value Units
SCF Done: -669.701709932 Eh
Zero-point correction 0.289332 Eh
Thermal correction to Energy 0.308160 Eh
Thermal correction to Enthalpy 0.309104 Eh
Thermal correction to Gibbs Free Energy 0.240246 Eh
Sum of electronic and zero-point Energies -669.412378 Eh
Sum of electronic and thermal Energies -669.393550 Eh
Sum of electronic and thermal Enthalpies -669.392606 Eh
Sum of electronic and thermal Free Energies -669.461463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2902 -1.9921 -0.0106 2.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0817 -101.5401 -108.9239 0.3705 2.8576 -0.2467

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