GENERAL INFO

Title: 000082712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -655.764857841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4610 3.6095 -0.0268 5.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9982 -102.1166 -92.8413 7.0543 0.0016 0.0313

JOB |

Energies

Energy Value Units
SCF Done: -655.764836855 Eh
Zero-point correction 0.276792 Eh
Thermal correction to Energy 0.292514 Eh
Thermal correction to Enthalpy 0.293459 Eh
Thermal correction to Gibbs Free Energy 0.233469 Eh
Sum of electronic and zero-point Energies -655.488045 Eh
Sum of electronic and thermal Energies -655.472322 Eh
Sum of electronic and thermal Enthalpies -655.471378 Eh
Sum of electronic and thermal Free Energies -655.531368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2551 -3.8501 -0.0008 5.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3554 -103.3342 -92.8404 6.2646 0.0353 -0.0361

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