GENERAL INFO

Title: 000105517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 1
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: -580.630745054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5244 0.0246 -1.0972 4.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6030 -75.5854 -87.3787 0.8633 -2.4304 -2.6886

JOB |

Energies

Energy Value Units
SCF Done: -580.630746700 Eh
Zero-point correction 0.273767 Eh
Thermal correction to Energy 0.289156 Eh
Thermal correction to Enthalpy 0.290101 Eh
Thermal correction to Gibbs Free Energy 0.230517 Eh
Sum of electronic and zero-point Energies -580.356980 Eh
Sum of electronic and thermal Energies -580.341590 Eh
Sum of electronic and thermal Enthalpies -580.340646 Eh
Sum of electronic and thermal Free Energies -580.400230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5186 -0.0341 1.1209 4.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9119 -75.5868 -87.3929 -1.1993 2.6389 -2.6003

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