GENERAL INFO

Title: 000075786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47831
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: -697.427961433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2701 -1.3808 0.9875 2.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4732 -102.7727 -98.1946 4.9630 -3.8083 2.8768

JOB |

Energies

Energy Value Units
SCF Done: -697.427965394 Eh
Zero-point correction 0.356775 Eh
Thermal correction to Energy 0.372828 Eh
Thermal correction to Enthalpy 0.373772 Eh
Thermal correction to Gibbs Free Energy 0.312246 Eh
Sum of electronic and zero-point Energies -697.071191 Eh
Sum of electronic and thermal Energies -697.055138 Eh
Sum of electronic and thermal Enthalpies -697.054194 Eh
Sum of electronic and thermal Free Energies -697.115720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2666 1.3667 1.0113 2.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4945 -102.7375 -98.2876 4.9597 3.8574 -2.9593

Report data Creative Commons License
This HTML file Creative Commons License