GENERAL INFO

Title: 000142900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76023
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: -774.647106392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0228 -0.1920 -0.0158 0.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3570 -104.9154 -109.9939 -1.5032 -1.3265 2.9799

JOB |

Energies

Energy Value Units
SCF Done: -774.647122079 Eh
Zero-point correction 0.380410 Eh
Thermal correction to Energy 0.401970 Eh
Thermal correction to Enthalpy 0.402915 Eh
Thermal correction to Gibbs Free Energy 0.329675 Eh
Sum of electronic and zero-point Energies -774.266712 Eh
Sum of electronic and thermal Energies -774.245152 Eh
Sum of electronic and thermal Enthalpies -774.244207 Eh
Sum of electronic and thermal Free Energies -774.317447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0253 -0.1921 0.0112 0.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3375 -104.8293 -110.1216 1.4786 -1.3789 -2.8392

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