GENERAL INFO

Title: 000026983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -698.588294545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4001 -1.5125 0.9258 1.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0558 -98.1806 -99.6563 -4.8207 4.7872 6.2904

JOB |

Energies

Energy Value Units
SCF Done: -698.588240957 Eh
Zero-point correction 0.371428 Eh
Thermal correction to Energy 0.390982 Eh
Thermal correction to Enthalpy 0.391926 Eh
Thermal correction to Gibbs Free Energy 0.320567 Eh
Sum of electronic and zero-point Energies -698.216813 Eh
Sum of electronic and thermal Energies -698.197259 Eh
Sum of electronic and thermal Enthalpies -698.196315 Eh
Sum of electronic and thermal Free Energies -698.267674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7410 -1.4000 -0.8926 1.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9324 -96.3662 -99.4808 3.4705 6.0963 -5.0572

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