GENERAL INFO

Title: 000299448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188049
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: -542.563192030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7977 -1.2936 -1.3149 2.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5682 -72.7433 -84.8182 -3.6493 -1.7593 -0.2437

JOB |

Energies

Energy Value Units
SCF Done: -542.563198061 Eh
Zero-point correction 0.267418 Eh
Thermal correction to Energy 0.282213 Eh
Thermal correction to Enthalpy 0.283158 Eh
Thermal correction to Gibbs Free Energy 0.227432 Eh
Sum of electronic and zero-point Energies -542.295780 Eh
Sum of electronic and thermal Energies -542.280985 Eh
Sum of electronic and thermal Enthalpies -542.280041 Eh
Sum of electronic and thermal Free Energies -542.335766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8002 -1.3226 1.2840 2.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6705 -72.8581 -84.7728 3.5381 -1.6786 0.5968

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