GENERAL INFO

Title: 000133454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -661.480211426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7168 -1.7092 0.6591 1.9671

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5192 -107.4663 -97.6224 -0.3832 0.3599 0.8209

JOB |

Energies

Energy Value Units
SCF Done: -661.480242924 Eh
Zero-point correction 0.376863 Eh
Thermal correction to Energy 0.393402 Eh
Thermal correction to Enthalpy 0.394346 Eh
Thermal correction to Gibbs Free Energy 0.336244 Eh
Sum of electronic and zero-point Energies -661.103379 Eh
Sum of electronic and thermal Energies -661.086841 Eh
Sum of electronic and thermal Enthalpies -661.085897 Eh
Sum of electronic and thermal Free Energies -661.143999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6176 -1.7342 -0.6925 1.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5089 -107.3342 -97.6580 -0.1256 0.2803 -1.0518

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