GENERAL INFO

Title: 000184225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 3
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: -809.409194280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4708 1.5072 -1.3934 2.5252

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6179 -110.2815 -110.5195 -6.0983 -10.4453 -4.2211

JOB |

Energies

Energy Value Units
SCF Done: -809.409212147 Eh
Zero-point correction 0.338823 Eh
Thermal correction to Energy 0.358192 Eh
Thermal correction to Enthalpy 0.359137 Eh
Thermal correction to Gibbs Free Energy 0.291307 Eh
Sum of electronic and zero-point Energies -809.070389 Eh
Sum of electronic and thermal Energies -809.051020 Eh
Sum of electronic and thermal Enthalpies -809.050076 Eh
Sum of electronic and thermal Free Energies -809.117906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5182 -1.5359 -1.3088 2.5252

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7200 -109.4343 -111.0159 -5.5837 10.8039 4.1222

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