GENERAL INFO

Title: 000109188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -699.538867968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2714 1.0062 1.3939 2.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8165 -105.0786 -105.7261 -2.7783 -6.6246 -1.5419

JOB |

Energies

Energy Value Units
SCF Done: -699.538866097 Eh
Zero-point correction 0.384419 Eh
Thermal correction to Energy 0.401168 Eh
Thermal correction to Enthalpy 0.402112 Eh
Thermal correction to Gibbs Free Energy 0.341579 Eh
Sum of electronic and zero-point Energies -699.154447 Eh
Sum of electronic and thermal Energies -699.137698 Eh
Sum of electronic and thermal Enthalpies -699.136754 Eh
Sum of electronic and thermal Free Energies -699.197287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2649 -1.0879 -1.3374 2.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6850 -105.2481 -105.4938 3.1097 6.3783 -1.5454

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