GENERAL INFO

Title: 000112190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94298
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: -699.533046336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2808 -0.9474 2.7600 3.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4169 -106.1822 -109.4863 1.0061 -8.7339 4.2912

JOB |

Energies

Energy Value Units
SCF Done: -699.533046398 Eh
Zero-point correction 0.377930 Eh
Thermal correction to Energy 0.397911 Eh
Thermal correction to Enthalpy 0.398855 Eh
Thermal correction to Gibbs Free Energy 0.328690 Eh
Sum of electronic and zero-point Energies -699.155117 Eh
Sum of electronic and thermal Energies -699.135135 Eh
Sum of electronic and thermal Enthalpies -699.134191 Eh
Sum of electronic and thermal Free Energies -699.204356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3120 0.7536 -2.8051 3.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4142 -105.7148 -109.8692 -0.6447 8.7811 3.9828

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