GENERAL INFO

Title: 000034257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21369
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: -699.812212213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0558 -0.9215 -1.2256 1.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8627 -104.1507 -106.8085 3.9976 4.0194 -4.4358

JOB |

Energies

Energy Value Units
SCF Done: -699.812107944 Eh
Zero-point correction 0.394297 Eh
Thermal correction to Energy 0.415195 Eh
Thermal correction to Enthalpy 0.416139 Eh
Thermal correction to Gibbs Free Energy 0.341709 Eh
Sum of electronic and zero-point Energies -699.417811 Eh
Sum of electronic and thermal Energies -699.396913 Eh
Sum of electronic and thermal Enthalpies -699.395969 Eh
Sum of electronic and thermal Free Energies -699.470399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0925 0.9682 -1.1871 1.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1981 -104.1067 -106.4694 4.3650 -4.0154 4.3466

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