GENERAL INFO

Title: 000113493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87581
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: -700.735795343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2311 0.7312 -0.9872 1.2501

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4240 -103.3492 -109.5541 -2.1964 2.1228 -0.5417

JOB |

Energies

Energy Value Units
SCF Done: -700.735667834 Eh
Zero-point correction 0.407176 Eh
Thermal correction to Energy 0.424251 Eh
Thermal correction to Enthalpy 0.425195 Eh
Thermal correction to Gibbs Free Energy 0.366389 Eh
Sum of electronic and zero-point Energies -700.328492 Eh
Sum of electronic and thermal Energies -700.311417 Eh
Sum of electronic and thermal Enthalpies -700.310473 Eh
Sum of electronic and thermal Free Energies -700.369279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2293 -0.5085 -1.1186 1.2499

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3599 -104.0418 -109.0132 -1.7514 -2.6596 1.6898

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