GENERAL INFO

Title: 000075069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49351
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: -698.582688953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6339 1.4687 0.1747 1.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7688 -105.4073 -100.5104 -6.6418 -0.9584 -0.4216

JOB |

Energies

Energy Value Units
SCF Done: -698.582602377 Eh
Zero-point correction 0.370456 Eh
Thermal correction to Energy 0.391394 Eh
Thermal correction to Enthalpy 0.392338 Eh
Thermal correction to Gibbs Free Energy 0.315581 Eh
Sum of electronic and zero-point Energies -698.212146 Eh
Sum of electronic and thermal Energies -698.191208 Eh
Sum of electronic and thermal Enthalpies -698.190264 Eh
Sum of electronic and thermal Free Energies -698.267022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6365 -1.4779 -0.0180 1.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0375 -105.3800 -100.4796 6.9962 0.2474 0.0534

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