GENERAL INFO

Title: 000283665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O3
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: -771.367732722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0100 -2.9657 0.9254 4.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4239 -104.6831 -105.8755 -8.0258 7.2642 1.1723

JOB |

Energies

Energy Value Units
SCF Done: -771.367747701 Eh
Zero-point correction 0.335398 Eh
Thermal correction to Energy 0.353075 Eh
Thermal correction to Enthalpy 0.354019 Eh
Thermal correction to Gibbs Free Energy 0.289294 Eh
Sum of electronic and zero-point Energies -771.032350 Eh
Sum of electronic and thermal Energies -771.014673 Eh
Sum of electronic and thermal Enthalpies -771.013729 Eh
Sum of electronic and thermal Free Energies -771.078454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9661 -3.0217 0.8853 4.3258

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5648 -105.0326 -105.8033 -8.2207 7.3223 1.3200

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