GENERAL INFO

Title: 000288224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184321
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: -771.363766441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5222 -0.9696 -1.2245 4.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6676 -99.3139 -104.2775 13.1617 0.7637 0.6405

JOB |

Energies

Energy Value Units
SCF Done: -771.363829042 Eh
Zero-point correction 0.336990 Eh
Thermal correction to Energy 0.354085 Eh
Thermal correction to Enthalpy 0.355029 Eh
Thermal correction to Gibbs Free Energy 0.291950 Eh
Sum of electronic and zero-point Energies -771.026839 Eh
Sum of electronic and thermal Energies -771.009744 Eh
Sum of electronic and thermal Enthalpies -771.008800 Eh
Sum of electronic and thermal Free Energies -771.071879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5713 0.1432 1.4056 4.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2369 -93.8826 -104.5063 -7.9326 1.3773 -0.3168

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