GENERAL INFO

Title: 000061093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45109
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: -698.587687041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0979 0.5902 -1.6842 1.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2717 -96.8266 -107.4523 -4.3476 -5.7065 1.0631

JOB |

Energies

Energy Value Units
SCF Done: -698.587681371 Eh
Zero-point correction 0.371028 Eh
Thermal correction to Energy 0.391803 Eh
Thermal correction to Enthalpy 0.392747 Eh
Thermal correction to Gibbs Free Energy 0.316626 Eh
Sum of electronic and zero-point Energies -698.216653 Eh
Sum of electronic and thermal Energies -698.195879 Eh
Sum of electronic and thermal Enthalpies -698.194935 Eh
Sum of electronic and thermal Free Energies -698.271055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0834 0.5240 -1.7067 1.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5108 -96.5327 -107.5453 -4.5036 -5.3936 0.8267

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