GENERAL INFO

Title: 000228781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O2
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: -699.783278725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5057 -0.6017 1.5242 2.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4767 -104.3439 -101.0396 -4.3716 4.7387 1.2621

JOB |

Energies

Energy Value Units
SCF Done: -699.783253599 Eh
Zero-point correction 0.395889 Eh
Thermal correction to Energy 0.415643 Eh
Thermal correction to Enthalpy 0.416587 Eh
Thermal correction to Gibbs Free Energy 0.345915 Eh
Sum of electronic and zero-point Energies -699.387364 Eh
Sum of electronic and thermal Energies -699.367611 Eh
Sum of electronic and thermal Enthalpies -699.366667 Eh
Sum of electronic and thermal Free Energies -699.437339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5031 -0.7936 -1.4366 2.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3251 -104.6598 -100.7105 4.9484 4.2519 -0.8051

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