GENERAL INFO

Title: 000060985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 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: -698.593889344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1476 -0.8193 -1.2091 1.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8997 -97.4940 -102.2404 -2.1647 4.8054 -3.4996

JOB |

Energies

Energy Value Units
SCF Done: -698.593720025 Eh
Zero-point correction 0.370371 Eh
Thermal correction to Energy 0.389252 Eh
Thermal correction to Enthalpy 0.390196 Eh
Thermal correction to Gibbs Free Energy 0.323451 Eh
Sum of electronic and zero-point Energies -698.223349 Eh
Sum of electronic and thermal Energies -698.204468 Eh
Sum of electronic and thermal Enthalpies -698.203524 Eh
Sum of electronic and thermal Free Energies -698.270269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0311 -0.8827 -1.1726 1.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5853 -97.6475 -102.4750 -2.1721 4.4093 -3.8894

Report data Creative Commons License
This HTML file Creative Commons License