GENERAL INFO

Title: 000109706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85115
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: -542.553598730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6511 -0.2298 -0.1919 1.6780

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0040 -76.5423 -82.8297 -4.8237 -2.7180 2.8341

JOB |

Energies

Energy Value Units
SCF Done: -542.553590608 Eh
Zero-point correction 0.267604 Eh
Thermal correction to Energy 0.281979 Eh
Thermal correction to Enthalpy 0.282923 Eh
Thermal correction to Gibbs Free Energy 0.227921 Eh
Sum of electronic and zero-point Energies -542.285987 Eh
Sum of electronic and thermal Energies -542.271611 Eh
Sum of electronic and thermal Enthalpies -542.270667 Eh
Sum of electronic and thermal Free Energies -542.325670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6629 -0.2184 0.0399 1.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2145 -75.8800 -83.9924 -5.2511 0.0437 -0.0598

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