GENERAL INFO

Title: 000230175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20Br2O3
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: -834.932012525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5592 -3.2387 -0.1476 4.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0505 -143.0486 -137.1699 -0.8226 9.6941 2.9946

JOB |

Energies

Energy Value Units
SCF Done: -834.931958614 Eh
Zero-point correction 0.318778 Eh
Thermal correction to Energy 0.341174 Eh
Thermal correction to Enthalpy 0.342118 Eh
Thermal correction to Gibbs Free Energy 0.261908 Eh
Sum of electronic and zero-point Energies -834.613180 Eh
Sum of electronic and thermal Energies -834.590785 Eh
Sum of electronic and thermal Enthalpies -834.589841 Eh
Sum of electronic and thermal Free Energies -834.670050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3704 3.3666 -0.3196 4.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4831 -136.6504 -134.2909 1.5466 -9.4791 -4.5048

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