GENERAL INFO

Title: 000113511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -658.147762706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2270 -1.3188 -0.3659 1.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9968 -94.7999 -90.9888 4.2444 6.9322 -2.3062

JOB |

Energies

Energy Value Units
SCF Done: -658.147671280 Eh
Zero-point correction 0.321040 Eh
Thermal correction to Energy 0.338042 Eh
Thermal correction to Enthalpy 0.338987 Eh
Thermal correction to Gibbs Free Energy 0.276279 Eh
Sum of electronic and zero-point Energies -657.826631 Eh
Sum of electronic and thermal Energies -657.809629 Eh
Sum of electronic and thermal Enthalpies -657.808685 Eh
Sum of electronic and thermal Free Energies -657.871393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2198 1.3733 -0.0659 1.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7192 -95.6531 -90.2809 5.6225 -5.7474 1.2592

Report data Creative Commons License
This HTML file Creative Commons License