GENERAL INFO

Title: 000220026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O3
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: -771.341986825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0109 -0.0254 -2.5914 2.5915

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1818 -102.2752 -111.4190 5.0251 -0.1613 -0.1028

JOB |

Energies

Energy Value Units
SCF Done: -771.341993066 Eh
Zero-point correction 0.336627 Eh
Thermal correction to Energy 0.353690 Eh
Thermal correction to Enthalpy 0.354634 Eh
Thermal correction to Gibbs Free Energy 0.289682 Eh
Sum of electronic and zero-point Energies -771.005366 Eh
Sum of electronic and thermal Energies -770.988303 Eh
Sum of electronic and thermal Enthalpies -770.987359 Eh
Sum of electronic and thermal Free Energies -771.052311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 2.5913 -0.0002 2.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3870 -110.8234 -101.0676 -0.0030 7.2725 0.0077

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