GENERAL INFO

Title: 000244173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23BrO4
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: -822.441054816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1026 -1.5847 -0.9519 5.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3918 -108.9847 -119.1209 5.6765 0.5911 1.6674

JOB |

Energies

Energy Value Units
SCF Done: -822.441001288 Eh
Zero-point correction 0.342856 Eh
Thermal correction to Energy 0.363942 Eh
Thermal correction to Enthalpy 0.364887 Eh
Thermal correction to Gibbs Free Energy 0.288093 Eh
Sum of electronic and zero-point Energies -822.098145 Eh
Sum of electronic and thermal Energies -822.077059 Eh
Sum of electronic and thermal Enthalpies -822.076115 Eh
Sum of electronic and thermal Free Energies -822.152909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2675 1.2322 0.4353 5.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7492 -108.4379 -119.3285 -1.2626 1.9710 2.1220

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