GENERAL INFO

Title: 000241293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147052
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: -699.770675113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1134 0.4312 -0.2649 1.2230

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8321 -106.2823 -99.4338 6.1652 -3.6295 -2.0773

JOB |

Energies

Energy Value Units
SCF Done: -699.770668916 Eh
Zero-point correction 0.396101 Eh
Thermal correction to Energy 0.415399 Eh
Thermal correction to Enthalpy 0.416344 Eh
Thermal correction to Gibbs Free Energy 0.344942 Eh
Sum of electronic and zero-point Energies -699.374568 Eh
Sum of electronic and thermal Energies -699.355270 Eh
Sum of electronic and thermal Enthalpies -699.354325 Eh
Sum of electronic and thermal Free Energies -699.425727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1170 0.4413 0.2306 1.2230

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5088 -106.0673 -99.7727 -6.3291 -3.1628 2.4260

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