GENERAL INFO

Title: 000111452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88465
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: -699.753670595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0861 -0.5775 -0.7350 3.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1594 -100.4950 -100.2623 1.6506 -1.1847 2.0532

JOB |

Energies

Energy Value Units
SCF Done: -699.753745268 Eh
Zero-point correction 0.392384 Eh
Thermal correction to Energy 0.413651 Eh
Thermal correction to Enthalpy 0.414595 Eh
Thermal correction to Gibbs Free Energy 0.340457 Eh
Sum of electronic and zero-point Energies -699.361361 Eh
Sum of electronic and thermal Energies -699.340094 Eh
Sum of electronic and thermal Enthalpies -699.339150 Eh
Sum of electronic and thermal Free Energies -699.413289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9858 -0.9970 -0.6998 3.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1544 -100.6590 -100.3245 0.5418 -0.8738 2.2429

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