GENERAL INFO

Title: 000229714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O3
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: -809.398709236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1701 -0.0740 1.6561 1.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6869 -104.9181 -116.4028 2.5371 -2.9190 4.2578

JOB |

Energies

Energy Value Units
SCF Done: -809.398699353 Eh
Zero-point correction 0.337851 Eh
Thermal correction to Energy 0.357641 Eh
Thermal correction to Enthalpy 0.358585 Eh
Thermal correction to Gibbs Free Energy 0.285874 Eh
Sum of electronic and zero-point Energies -809.060848 Eh
Sum of electronic and thermal Energies -809.041058 Eh
Sum of electronic and thermal Enthalpies -809.040114 Eh
Sum of electronic and thermal Free Energies -809.112826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2352 -0.3395 -1.6145 1.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6142 -103.0176 -117.7374 -3.0385 4.2594 0.4232

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