GENERAL INFO

Title: 000150928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99626
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: -699.537766459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3889 0.2913 1.3013 1.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8517 -101.4230 -107.4350 0.7225 0.0213 -2.8511

JOB |

Energies

Energy Value Units
SCF Done: -699.537725882 Eh
Zero-point correction 0.377488 Eh
Thermal correction to Energy 0.396839 Eh
Thermal correction to Enthalpy 0.397783 Eh
Thermal correction to Gibbs Free Energy 0.332324 Eh
Sum of electronic and zero-point Energies -699.160238 Eh
Sum of electronic and thermal Energies -699.140887 Eh
Sum of electronic and thermal Enthalpies -699.139942 Eh
Sum of electronic and thermal Free Energies -699.205402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4000 0.3695 -1.2778 1.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7934 -101.7081 -107.2765 -0.7370 -0.0174 3.0315

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