GENERAL INFO

Title: 000093948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -774.717407051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3745 -0.7442 -0.4396 2.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3319 -107.6234 -110.6393 -2.7512 -5.2559 -1.7483

JOB |

Energies

Energy Value Units
SCF Done: -774.717475967 Eh
Zero-point correction 0.389344 Eh
Thermal correction to Energy 0.406902 Eh
Thermal correction to Enthalpy 0.407846 Eh
Thermal correction to Gibbs Free Energy 0.345807 Eh
Sum of electronic and zero-point Energies -774.328132 Eh
Sum of electronic and thermal Energies -774.310574 Eh
Sum of electronic and thermal Enthalpies -774.309630 Eh
Sum of electronic and thermal Free Energies -774.371669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4413 0.5974 -0.2644 2.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3431 -107.4225 -109.9219 -1.8921 4.3471 1.3717

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