GENERAL INFO

Title: 000170916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 Br 1 O 2
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: -673.315187568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6631 -0.3934 1.4557 3.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1063 -106.5160 -111.2374 4.5836 -1.6598 3.4686

JOB |

Energies

Energy Value Units
SCF Done: -673.315173935 Eh
Zero-point correction 0.361079 Eh
Thermal correction to Energy 0.380345 Eh
Thermal correction to Enthalpy 0.381289 Eh
Thermal correction to Gibbs Free Energy 0.307392 Eh
Sum of electronic and zero-point Energies -672.954094 Eh
Sum of electronic and thermal Energies -672.934829 Eh
Sum of electronic and thermal Enthalpies -672.933885 Eh
Sum of electronic and thermal Free Energies -673.007782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6802 -0.2574 1.4544 3.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8039 -106.0000 -111.4056 2.8440 0.6475 3.1354

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