GENERAL INFO

Title: 000016874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 O 2
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: -774.701715512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7062 0.6563 0.2234 0.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1990 -110.6453 -115.4550 -10.9120 1.0726 0.3520

JOB |

Energies

Energy Value Units
SCF Done: -774.701704935 Eh
Zero-point correction 0.382175 Eh
Thermal correction to Energy 0.403204 Eh
Thermal correction to Enthalpy 0.404148 Eh
Thermal correction to Gibbs Free Energy 0.334369 Eh
Sum of electronic and zero-point Energies -774.319529 Eh
Sum of electronic and thermal Energies -774.298501 Eh
Sum of electronic and thermal Enthalpies -774.297557 Eh
Sum of electronic and thermal Free Energies -774.367336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7072 -0.6589 0.2115 0.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9924 -110.8594 -115.5334 -10.7505 -1.2407 -0.3658

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