GENERAL INFO

Title: 000169930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: -697.407528880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2164 2.7304 -3.1640 4.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5613 -112.1865 -100.8065 -7.2969 5.1097 -4.7372

JOB |

Energies

Energy Value Units
SCF Done: -697.407545069 Eh
Zero-point correction 0.349981 Eh
Thermal correction to Energy 0.369103 Eh
Thermal correction to Enthalpy 0.370047 Eh
Thermal correction to Gibbs Free Energy 0.299964 Eh
Sum of electronic and zero-point Energies -697.057564 Eh
Sum of electronic and thermal Energies -697.038442 Eh
Sum of electronic and thermal Enthalpies -697.037498 Eh
Sum of electronic and thermal Free Energies -697.107581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3187 2.6978 -3.1831 4.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9833 -113.0377 -100.9327 -6.9116 5.6438 -4.1999

Report data Creative Commons License
This HTML file Creative Commons License