GENERAL INFO

Title: 000110996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -699.808236710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5278 -0.2126 1.6080 1.7057

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3239 -100.5099 -107.2856 0.1178 -2.4554 -0.6518

JOB |

Energies

Energy Value Units
SCF Done: -699.808022593 Eh
Zero-point correction 0.394310 Eh
Thermal correction to Energy 0.414649 Eh
Thermal correction to Enthalpy 0.415593 Eh
Thermal correction to Gibbs Free Energy 0.344041 Eh
Sum of electronic and zero-point Energies -699.413712 Eh
Sum of electronic and thermal Energies -699.393374 Eh
Sum of electronic and thermal Enthalpies -699.392430 Eh
Sum of electronic and thermal Free Energies -699.463982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4268 -0.0546 -1.6506 1.7058

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1565 -100.7047 -107.4360 0.5529 -1.7822 1.3725

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