GENERAL INFO

Title: 000166355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103650
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: -622.245449287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3423 2.4654 -2.5466 3.5610

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2986 -96.0515 -97.2707 -1.7627 6.8216 5.6399

JOB |

Energies

Energy Value Units
SCF Done: -622.245437837 Eh
Zero-point correction 0.347583 Eh
Thermal correction to Energy 0.364210 Eh
Thermal correction to Enthalpy 0.365154 Eh
Thermal correction to Gibbs Free Energy 0.300536 Eh
Sum of electronic and zero-point Energies -621.897855 Eh
Sum of electronic and thermal Energies -621.881228 Eh
Sum of electronic and thermal Enthalpies -621.880284 Eh
Sum of electronic and thermal Free Energies -621.944902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4831 -3.1431 1.6026 3.5610

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3486 -99.5427 -94.8280 3.9424 -5.5780 5.5323

Report data Creative Commons License
This HTML file Creative Commons License