GENERAL INFO

Title: 000278217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O
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: -582.988772864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9401 -0.0044 1.2957 2.3330

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9665 -85.6958 -90.1208 -0.0693 7.1095 -1.0395

JOB |

Energies

Energy Value Units
SCF Done: -582.988781242 Eh
Zero-point correction 0.321435 Eh
Thermal correction to Energy 0.335874 Eh
Thermal correction to Enthalpy 0.336818 Eh
Thermal correction to Gibbs Free Energy 0.282435 Eh
Sum of electronic and zero-point Energies -582.667346 Eh
Sum of electronic and thermal Energies -582.652907 Eh
Sum of electronic and thermal Enthalpies -582.651963 Eh
Sum of electronic and thermal Free Energies -582.706346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9058 -0.0598 1.3434 2.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3957 -85.5115 -90.6741 -0.6193 6.9935 -0.7877

Report data Creative Commons License
This HTML file Creative Commons License