GENERAL INFO

Title: 000166523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -660.529668142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7334 1.4198 0.9035 2.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0111 -97.9603 -96.8039 -0.0783 -0.6566 0.9730

JOB |

Energies

Energy Value Units
SCF Done: -660.529820957 Eh
Zero-point correction 0.368157 Eh
Thermal correction to Energy 0.386461 Eh
Thermal correction to Enthalpy 0.387405 Eh
Thermal correction to Gibbs Free Energy 0.321817 Eh
Sum of electronic and zero-point Energies -660.161664 Eh
Sum of electronic and thermal Energies -660.143360 Eh
Sum of electronic and thermal Enthalpies -660.142415 Eh
Sum of electronic and thermal Free Energies -660.208003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7203 1.5219 0.7482 2.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0484 -97.8178 -96.9722 -0.1669 -0.5705 1.1117

Report data Creative Commons License
This HTML file Creative Commons License