GENERAL INFO

Title: 000234393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135929
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: -809.391350181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4961 0.5017 -0.6607 0.9666

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6679 -102.9023 -115.4360 13.1329 -3.6879 0.5710

JOB |

Energies

Energy Value Units
SCF Done: -809.391321124 Eh
Zero-point correction 0.338332 Eh
Thermal correction to Energy 0.357532 Eh
Thermal correction to Enthalpy 0.358477 Eh
Thermal correction to Gibbs Free Energy 0.287890 Eh
Sum of electronic and zero-point Energies -809.052989 Eh
Sum of electronic and thermal Energies -809.033789 Eh
Sum of electronic and thermal Enthalpies -809.032845 Eh
Sum of electronic and thermal Free Energies -809.103431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5345 -0.4680 0.6551 0.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0567 -101.9638 -115.1354 -13.6339 5.0432 -0.3405

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