GENERAL INFO

Title: 000228413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142358
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: -808.222275140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3506 -0.4624 -2.1841 2.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2172 -96.8912 -103.7333 1.7908 0.3804 -4.7783

JOB |

Energies

Energy Value Units
SCF Done: -808.222167110 Eh
Zero-point correction 0.318911 Eh
Thermal correction to Energy 0.336559 Eh
Thermal correction to Enthalpy 0.337504 Eh
Thermal correction to Gibbs Free Energy 0.273255 Eh
Sum of electronic and zero-point Energies -807.903256 Eh
Sum of electronic and thermal Energies -807.885608 Eh
Sum of electronic and thermal Enthalpies -807.884663 Eh
Sum of electronic and thermal Free Energies -807.948912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4212 -0.0797 -2.2189 2.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9274 -97.3686 -104.3244 -4.2674 2.3266 -3.3865

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