GENERAL INFO

Title: 000109412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 O 1
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: -622.214513281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0433 0.7246 -0.8011 2.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7067 -91.3039 -94.9624 -2.0962 2.1500 -1.5023

JOB |

Energies

Energy Value Units
SCF Done: -622.214518484 Eh
Zero-point correction 0.343816 Eh
Thermal correction to Energy 0.362093 Eh
Thermal correction to Enthalpy 0.363037 Eh
Thermal correction to Gibbs Free Energy 0.296261 Eh
Sum of electronic and zero-point Energies -621.870702 Eh
Sum of electronic and thermal Energies -621.852425 Eh
Sum of electronic and thermal Enthalpies -621.851481 Eh
Sum of electronic and thermal Free Energies -621.918257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0369 -0.7209 -0.8206 2.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0908 -91.3541 -94.8418 -1.9540 -2.2914 1.5397

Report data Creative Commons License
This HTML file Creative Commons License