GENERAL INFO

Title: 000031283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20358
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: -778.309653978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1044 0.2261 -1.3397 1.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5428 -109.8732 -118.3037 5.6313 -4.5584 1.8079

JOB |

Energies

Energy Value Units
SCF Done: -778.309679988 Eh
Zero-point correction 0.450021 Eh
Thermal correction to Energy 0.474177 Eh
Thermal correction to Enthalpy 0.475121 Eh
Thermal correction to Gibbs Free Energy 0.389470 Eh
Sum of electronic and zero-point Energies -777.859659 Eh
Sum of electronic and thermal Energies -777.835503 Eh
Sum of electronic and thermal Enthalpies -777.834559 Eh
Sum of electronic and thermal Free Energies -777.920210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1099 0.1412 -1.3469 1.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2449 -109.7971 -118.5614 5.2705 -4.8939 1.4340

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