GENERAL INFO

Title: 000162067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 1
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: -542.550779543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3232 -1.3866 -0.2620 1.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8181 -69.2243 -83.0746 -2.7447 -0.7867 3.3000

JOB |

Energies

Energy Value Units
SCF Done: -542.550827056 Eh
Zero-point correction 0.267853 Eh
Thermal correction to Energy 0.282304 Eh
Thermal correction to Enthalpy 0.283248 Eh
Thermal correction to Gibbs Free Energy 0.227518 Eh
Sum of electronic and zero-point Energies -542.282974 Eh
Sum of electronic and thermal Energies -542.268523 Eh
Sum of electronic and thermal Enthalpies -542.267579 Eh
Sum of electronic and thermal Free Energies -542.323309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3679 1.4010 -0.0079 1.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8689 -68.1881 -83.8182 2.3673 0.0100 -0.0010

Report data Creative Commons License
This HTML file Creative Commons License