GENERAL INFO

Title: 000237467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H30O2
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: -739.032055758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0795 0.0855 -0.4151 2.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4286 -109.8982 -106.3931 3.1621 -0.1056 -0.2785

JOB |

Energies

Energy Value Units
SCF Done: -739.032050622 Eh
Zero-point correction 0.423152 Eh
Thermal correction to Energy 0.444225 Eh
Thermal correction to Enthalpy 0.445170 Eh
Thermal correction to Gibbs Free Energy 0.372587 Eh
Sum of electronic and zero-point Energies -738.608898 Eh
Sum of electronic and thermal Energies -738.587825 Eh
Sum of electronic and thermal Enthalpies -738.586881 Eh
Sum of electronic and thermal Free Energies -738.659463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0779 -0.0721 -0.4255 2.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3334 -109.9368 -106.3669 3.1371 0.1914 0.2940

Report data Creative Commons License
This HTML file Creative Commons License