GENERAL INFO

Title: 000043046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 2
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: -734.277346254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3470 -1.4853 0.3690 1.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4952 -103.9841 -105.0331 0.3439 0.8638 -0.7644

JOB |

Energies

Energy Value Units
SCF Done: -734.277260132 Eh
Zero-point correction 0.332751 Eh
Thermal correction to Energy 0.350620 Eh
Thermal correction to Enthalpy 0.351564 Eh
Thermal correction to Gibbs Free Energy 0.283163 Eh
Sum of electronic and zero-point Energies -733.944509 Eh
Sum of electronic and thermal Energies -733.926640 Eh
Sum of electronic and thermal Enthalpies -733.925696 Eh
Sum of electronic and thermal Free Energies -733.994098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3514 1.5294 0.0220 1.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2882 -103.4553 -105.3365 -0.2520 -0.6735 0.3930

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