GENERAL INFO

Title: 000230151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23BrO2
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: -710.203823763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5444 -1.0006 0.6761 2.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7210 -110.4775 -115.3523 -2.9840 1.8973 6.7006

JOB |

Energies

Energy Value Units
SCF Done: -710.204064399 Eh
Zero-point correction 0.346680 Eh
Thermal correction to Energy 0.364243 Eh
Thermal correction to Enthalpy 0.365188 Eh
Thermal correction to Gibbs Free Energy 0.297361 Eh
Sum of electronic and zero-point Energies -709.857384 Eh
Sum of electronic and thermal Energies -709.839821 Eh
Sum of electronic and thermal Enthalpies -709.838877 Eh
Sum of electronic and thermal Free Energies -709.906703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4789 0.6851 -1.1478 2.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5806 -108.1299 -118.5119 0.1016 -3.0553 5.6484

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