GENERAL INFO

Title: 000163806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -733.004705729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2129 0.6115 -0.3586 7.2476

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7568 -94.7915 -103.9462 4.7702 -3.3135 -5.1906

JOB |

Energies

Energy Value Units
SCF Done: -733.004701397 Eh
Zero-point correction 0.311012 Eh
Thermal correction to Energy 0.328031 Eh
Thermal correction to Enthalpy 0.328975 Eh
Thermal correction to Gibbs Free Energy 0.267380 Eh
Sum of electronic and zero-point Energies -732.693690 Eh
Sum of electronic and thermal Energies -732.676671 Eh
Sum of electronic and thermal Enthalpies -732.675726 Eh
Sum of electronic and thermal Free Energies -732.737321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2056 0.6463 0.4363 7.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9400 -95.0962 -103.7942 -5.0565 -3.8771 5.3068

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