GENERAL INFO

Title: 000028257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 3
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: -730.915722436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5882 -1.9983 -0.1060 2.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9372 -97.7333 -97.0589 -2.1983 -6.6884 0.4041

JOB |

Energies

Energy Value Units
SCF Done: -730.915739899 Eh
Zero-point correction 0.281675 Eh
Thermal correction to Energy 0.298878 Eh
Thermal correction to Enthalpy 0.299822 Eh
Thermal correction to Gibbs Free Energy 0.233260 Eh
Sum of electronic and zero-point Energies -730.634065 Eh
Sum of electronic and thermal Energies -730.616862 Eh
Sum of electronic and thermal Enthalpies -730.615918 Eh
Sum of electronic and thermal Free Energies -730.682479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5568 1.8348 -0.8572 2.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7547 -97.8469 -97.6434 0.1447 5.3023 -0.1763

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