GENERAL INFO

Title: 000093306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 4
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: -883.278547148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7786 -1.1801 0.0223 3.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0048 -111.6545 -116.2158 -16.2545 -3.5532 -1.4845

JOB |

Energies

Energy Value Units
SCF Done: -883.278563494 Eh
Zero-point correction 0.320047 Eh
Thermal correction to Energy 0.339139 Eh
Thermal correction to Enthalpy 0.340083 Eh
Thermal correction to Gibbs Free Energy 0.273373 Eh
Sum of electronic and zero-point Energies -882.958516 Eh
Sum of electronic and thermal Energies -882.939425 Eh
Sum of electronic and thermal Enthalpies -882.938481 Eh
Sum of electronic and thermal Free Energies -883.005190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7826 -1.1019 0.3941 3.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8181 -111.6942 -115.5806 -16.5094 0.2249 -1.1366

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