GENERAL INFO

Title: 000030566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -712.340863010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4335 3.1864 0.7051 4.0708

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6748 -133.7508 -116.4122 -5.3407 0.0058 -2.4431

JOB |

Energies

Energy Value Units
SCF Done: -712.340840121 Eh
Zero-point correction 0.370533 Eh
Thermal correction to Energy 0.391937 Eh
Thermal correction to Enthalpy 0.392881 Eh
Thermal correction to Gibbs Free Energy 0.315823 Eh
Sum of electronic and zero-point Energies -711.970307 Eh
Sum of electronic and thermal Energies -711.948904 Eh
Sum of electronic and thermal Enthalpies -711.947959 Eh
Sum of electronic and thermal Free Energies -712.025017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9339 2.6415 0.9889 4.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5433 -127.6605 -117.0796 -5.4577 -0.8646 -3.3499

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