GENERAL INFO

Title: 000269130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163881
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: -808.209688880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1972 -0.5745 -2.3192 3.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8845 -101.3867 -105.3896 6.3868 13.4297 0.1882

JOB |

Energies

Energy Value Units
SCF Done: -808.209710533 Eh
Zero-point correction 0.318409 Eh
Thermal correction to Energy 0.335506 Eh
Thermal correction to Enthalpy 0.336450 Eh
Thermal correction to Gibbs Free Energy 0.273105 Eh
Sum of electronic and zero-point Energies -807.891302 Eh
Sum of electronic and thermal Energies -807.874205 Eh
Sum of electronic and thermal Enthalpies -807.873261 Eh
Sum of electronic and thermal Free Energies -807.936605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2617 -0.5760 -2.2560 3.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0261 -101.5719 -105.9527 7.5802 14.2266 -0.1558

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