GENERAL INFO

Title: 000082595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 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: -703.116720792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2433 -0.9521 1.4404 1.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7959 -106.9066 -106.4731 -6.1703 11.8903 -0.8412

JOB |

Energies

Energy Value Units
SCF Done: -703.116720719 Eh
Zero-point correction 0.445871 Eh
Thermal correction to Energy 0.468642 Eh
Thermal correction to Enthalpy 0.469586 Eh
Thermal correction to Gibbs Free Energy 0.389787 Eh
Sum of electronic and zero-point Energies -702.670850 Eh
Sum of electronic and thermal Energies -702.648079 Eh
Sum of electronic and thermal Enthalpies -702.647134 Eh
Sum of electronic and thermal Free Energies -702.726934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2337 -0.9513 -1.4424 1.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5900 -106.8512 -106.6047 6.0647 11.7780 0.8519

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