GENERAL INFO

Title: 000299212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O3
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: -768.966590092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5852 -0.5638 -3.1579 3.5781

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0252 -96.5081 -106.6116 2.4232 8.5175 -1.0416

JOB |

Energies

Energy Value Units
SCF Done: -768.966669965 Eh
Zero-point correction 0.289056 Eh
Thermal correction to Energy 0.305818 Eh
Thermal correction to Enthalpy 0.306762 Eh
Thermal correction to Gibbs Free Energy 0.244805 Eh
Sum of electronic and zero-point Energies -768.677614 Eh
Sum of electronic and thermal Energies -768.660852 Eh
Sum of electronic and thermal Enthalpies -768.659908 Eh
Sum of electronic and thermal Free Energies -768.721865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5415 0.9038 -3.0997 3.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4501 -97.6422 -105.7569 -1.6350 8.2344 3.2600

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