GENERAL INFO

Title: 000157028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 Br 1 O 1
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: -673.030321804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8409 -1.5849 -0.4026 2.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8060 -112.9236 -112.4264 0.6897 0.0130 0.4477

JOB |

Energies

Energy Value Units
SCF Done: -673.030346826 Eh
Zero-point correction 0.339973 Eh
Thermal correction to Energy 0.359909 Eh
Thermal correction to Enthalpy 0.360853 Eh
Thermal correction to Gibbs Free Energy 0.289356 Eh
Sum of electronic and zero-point Energies -672.690374 Eh
Sum of electronic and thermal Energies -672.670438 Eh
Sum of electronic and thermal Enthalpies -672.669494 Eh
Sum of electronic and thermal Free Energies -672.740991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8197 -1.5851 0.4888 2.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7715 -113.1565 -112.2889 -2.0451 1.1263 -0.4901

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