GENERAL INFO

Title: 000102720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -700.752218039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2011 1.3632 1.1844 1.8170

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6808 -111.2590 -108.1621 -5.1508 -5.7290 -2.5461

JOB |

Energies

Energy Value Units
SCF Done: -700.752272914 Eh
Zero-point correction 0.407064 Eh
Thermal correction to Energy 0.424449 Eh
Thermal correction to Enthalpy 0.425393 Eh
Thermal correction to Gibbs Free Energy 0.364036 Eh
Sum of electronic and zero-point Energies -700.345208 Eh
Sum of electronic and thermal Energies -700.327824 Eh
Sum of electronic and thermal Enthalpies -700.326879 Eh
Sum of electronic and thermal Free Energies -700.388237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1879 1.5475 0.9329 1.8167

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7839 -111.9601 -107.3898 -6.1364 -4.7416 -1.8315

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