GENERAL INFO

Title: 000291097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O
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: -542.535250898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7947 2.6408 -0.1364 3.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2864 -85.9527 -78.2526 3.6206 1.0329 -0.6556

JOB |

Energies

Energy Value Units
SCF Done: -542.535190345 Eh
Zero-point correction 0.268414 Eh
Thermal correction to Energy 0.281919 Eh
Thermal correction to Enthalpy 0.282863 Eh
Thermal correction to Gibbs Free Energy 0.229400 Eh
Sum of electronic and zero-point Energies -542.266777 Eh
Sum of electronic and thermal Energies -542.253272 Eh
Sum of electronic and thermal Enthalpies -542.252327 Eh
Sum of electronic and thermal Free Energies -542.305790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8594 -2.5738 -0.3589 3.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1762 -86.1340 -78.3678 3.8214 0.2700 -0.4571

Report data Creative Commons License
This HTML file Creative Commons License