GENERAL INFO

Title: 000118774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92956
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: -698.588188094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4708 1.6966 -0.1800 2.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6256 -104.8604 -97.4030 14.3809 -3.1319 -0.1789

JOB |

Energies

Energy Value Units
SCF Done: -698.588201720 Eh
Zero-point correction 0.370288 Eh
Thermal correction to Energy 0.390724 Eh
Thermal correction to Enthalpy 0.391668 Eh
Thermal correction to Gibbs Free Energy 0.315728 Eh
Sum of electronic and zero-point Energies -698.217913 Eh
Sum of electronic and thermal Energies -698.197478 Eh
Sum of electronic and thermal Enthalpies -698.196533 Eh
Sum of electronic and thermal Free Energies -698.272473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4683 -1.7022 0.1435 2.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5691 -104.9376 -97.4155 -14.4679 2.8165 -0.3367

Report data Creative Commons License
This HTML file Creative Commons License