GENERAL INFO

Title: 000213078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18O2
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: -465.467855094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8765 1.7473 2.7717 3.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4299 -67.5447 -63.7746 3.2175 8.6431 -2.1724

JOB |

Energies

Energy Value Units
SCF Done: -465.467878238 Eh
Zero-point correction 0.250409 Eh
Thermal correction to Energy 0.263413 Eh
Thermal correction to Enthalpy 0.264357 Eh
Thermal correction to Gibbs Free Energy 0.210566 Eh
Sum of electronic and zero-point Energies -465.217469 Eh
Sum of electronic and thermal Energies -465.204465 Eh
Sum of electronic and thermal Enthalpies -465.203521 Eh
Sum of electronic and thermal Free Energies -465.257313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0397 -1.5457 -2.8345 3.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2072 -67.1244 -63.2718 -2.7263 -8.6310 -1.9585

Report data Creative Commons License
This HTML file Creative Commons License