GENERAL INFO

Title: 000206839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26O2
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: -774.716019410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9825 1.1900 0.2615 1.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8052 -114.9728 -107.0109 5.7350 -0.9975 -0.9603

JOB |

Energies

Energy Value Units
SCF Done: -774.715967415 Eh
Zero-point correction 0.387864 Eh
Thermal correction to Energy 0.406633 Eh
Thermal correction to Enthalpy 0.407577 Eh
Thermal correction to Gibbs Free Energy 0.340886 Eh
Sum of electronic and zero-point Energies -774.328104 Eh
Sum of electronic and thermal Energies -774.309335 Eh
Sum of electronic and thermal Enthalpies -774.308390 Eh
Sum of electronic and thermal Free Energies -774.375082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9644 1.0880 -0.5790 1.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7046 -114.0751 -108.0769 -5.7816 0.5753 2.9280

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