GENERAL INFO

Title: 000221573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24O
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: -660.292603285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3597 -0.2395 -1.4431 1.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0666 -102.5689 -97.1919 2.5224 -8.1960 -0.0413

JOB |

Energies

Energy Value Units
SCF Done: -660.292559842 Eh
Zero-point correction 0.351306 Eh
Thermal correction to Energy 0.369350 Eh
Thermal correction to Enthalpy 0.370295 Eh
Thermal correction to Gibbs Free Energy 0.306922 Eh
Sum of electronic and zero-point Energies -659.941254 Eh
Sum of electronic and thermal Energies -659.923209 Eh
Sum of electronic and thermal Enthalpies -659.922265 Eh
Sum of electronic and thermal Free Energies -659.985638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3090 0.3553 -1.4310 1.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6643 -102.5035 -96.6632 1.8800 8.6709 -0.3133

Report data Creative Commons License
This HTML file Creative Commons License