GENERAL INFO

Title: 000250105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157886
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: -542.555154826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5407 -0.7503 1.6970 1.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4019 -75.9584 -80.1015 3.6712 -7.4095 1.0203

JOB |

Energies

Energy Value Units
SCF Done: -542.555192195 Eh
Zero-point correction 0.268949 Eh
Thermal correction to Energy 0.283191 Eh
Thermal correction to Enthalpy 0.284136 Eh
Thermal correction to Gibbs Free Energy 0.226689 Eh
Sum of electronic and zero-point Energies -542.286244 Eh
Sum of electronic and thermal Energies -542.272001 Eh
Sum of electronic and thermal Enthalpies -542.271057 Eh
Sum of electronic and thermal Free Energies -542.328503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4939 0.1273 1.8640 1.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8250 -75.8538 -80.0162 0.7850 8.4100 0.1133

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