GENERAL INFO

Title: 000108068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -808.139937887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8654 -0.6214 0.0873 6.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1054 -98.8204 -106.5539 -2.6593 2.2186 -5.8692

JOB |

Energies

Energy Value Units
SCF Done: -808.139896176 Eh
Zero-point correction 0.316868 Eh
Thermal correction to Energy 0.334382 Eh
Thermal correction to Enthalpy 0.335326 Eh
Thermal correction to Gibbs Free Energy 0.272671 Eh
Sum of electronic and zero-point Energies -807.823028 Eh
Sum of electronic and thermal Energies -807.805514 Eh
Sum of electronic and thermal Enthalpies -807.804570 Eh
Sum of electronic and thermal Free Energies -807.867225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8904 -0.1863 0.1049 6.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9631 -98.2523 -106.9171 -0.5373 2.0355 -5.7518

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