GENERAL INFO

Title: 000257368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H27BrO4
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: -900.931157875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2416 2.2630 0.8853 2.7288

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8955 -135.2141 -139.8604 -16.4606 0.2777 7.4024

JOB |

Energies

Energy Value Units
SCF Done: -900.930990168 Eh
Zero-point correction 0.397856 Eh
Thermal correction to Energy 0.422521 Eh
Thermal correction to Enthalpy 0.423466 Eh
Thermal correction to Gibbs Free Energy 0.340941 Eh
Sum of electronic and zero-point Energies -900.533135 Eh
Sum of electronic and thermal Energies -900.508469 Eh
Sum of electronic and thermal Enthalpies -900.507525 Eh
Sum of electronic and thermal Free Energies -900.590049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3371 0.4285 -1.3421 2.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9136 -111.1354 -138.2306 4.6908 4.4033 -5.6957

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