GENERAL INFO

Title: 000261548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O
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: -580.616466061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0397 1.6319 2.3993 2.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4122 -83.9965 -88.2521 -3.9667 -3.1848 -6.1696

JOB |

Energies

Energy Value Units
SCF Done: -580.616464382 Eh
Zero-point correction 0.274292 Eh
Thermal correction to Energy 0.289194 Eh
Thermal correction to Enthalpy 0.290138 Eh
Thermal correction to Gibbs Free Energy 0.229452 Eh
Sum of electronic and zero-point Energies -580.342173 Eh
Sum of electronic and thermal Energies -580.327271 Eh
Sum of electronic and thermal Enthalpies -580.326326 Eh
Sum of electronic and thermal Free Energies -580.387012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0068 1.6335 2.3986 2.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5223 -83.9924 -88.1808 -3.7083 -2.7897 -6.1373

Report data Creative Commons License
This HTML file Creative Commons License