GENERAL INFO

Title: 000244469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23BrO2
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: -672.105051348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9252 0.7811 -1.4090 2.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0138 -104.8739 -112.9661 -7.4786 6.7581 2.3566

JOB |

Energies

Energy Value Units
SCF Done: -672.105056451 Eh
Zero-point correction 0.334319 Eh
Thermal correction to Energy 0.354874 Eh
Thermal correction to Enthalpy 0.355818 Eh
Thermal correction to Gibbs Free Energy 0.277799 Eh
Sum of electronic and zero-point Energies -671.770737 Eh
Sum of electronic and thermal Energies -671.750183 Eh
Sum of electronic and thermal Enthalpies -671.749238 Eh
Sum of electronic and thermal Free Energies -671.827257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9448 -0.3481 -1.5487 2.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8397 -106.1732 -111.3322 -1.9395 7.6303 -3.5707

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