GENERAL INFO

Title: 000230183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O3
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: -808.222253978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5718 -0.0529 -0.7303 0.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4330 -109.6927 -104.3100 9.2686 -4.0499 -3.7650

JOB |

Energies

Energy Value Units
SCF Done: -808.222237056 Eh
Zero-point correction 0.319362 Eh
Thermal correction to Energy 0.336042 Eh
Thermal correction to Enthalpy 0.336986 Eh
Thermal correction to Gibbs Free Energy 0.273164 Eh
Sum of electronic and zero-point Energies -807.902875 Eh
Sum of electronic and thermal Energies -807.886196 Eh
Sum of electronic and thermal Enthalpies -807.885251 Eh
Sum of electronic and thermal Free Energies -807.949073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5512 0.6830 -0.3046 0.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6940 -108.4529 -104.1106 2.5269 10.9961 -3.5649

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