GENERAL INFO

Title: 000012531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 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: -778.308904467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4683 1.6784 -0.0310 2.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7829 -119.9991 -112.0864 18.6090 -0.3558 0.1560

JOB |

Energies

Energy Value Units
SCF Done: -778.308905627 Eh
Zero-point correction 0.450052 Eh
Thermal correction to Energy 0.473506 Eh
Thermal correction to Enthalpy 0.474450 Eh
Thermal correction to Gibbs Free Energy 0.392395 Eh
Sum of electronic and zero-point Energies -777.858854 Eh
Sum of electronic and thermal Energies -777.835400 Eh
Sum of electronic and thermal Enthalpies -777.834456 Eh
Sum of electronic and thermal Free Energies -777.916511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4644 -1.6820 0.0076 2.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0409 -120.1285 -112.0831 -18.8538 0.0766 -0.0030

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