GENERAL INFO

Title: 000034713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27967
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: -699.780870204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4145 -2.6768 1.2066 3.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6842 -100.7427 -99.3269 10.3285 -7.6885 -1.4594

JOB |

Energies

Energy Value Units
SCF Done: -699.780789770 Eh
Zero-point correction 0.394948 Eh
Thermal correction to Energy 0.413568 Eh
Thermal correction to Enthalpy 0.414512 Eh
Thermal correction to Gibbs Free Energy 0.346044 Eh
Sum of electronic and zero-point Energies -699.385841 Eh
Sum of electronic and thermal Energies -699.367222 Eh
Sum of electronic and thermal Enthalpies -699.366278 Eh
Sum of electronic and thermal Free Energies -699.434745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3998 2.6068 -1.3669 3.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8163 -101.0992 -99.2078 -10.1864 8.4624 -1.2630

Report data Creative Commons License
This HTML file Creative Commons License