GENERAL INFO

Title: 000138079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -771.350630217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0140 -1.6379 1.0786 1.9612

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8780 -89.8843 -105.8598 0.3348 -0.0968 -4.8470

JOB |

Energies

Energy Value Units
SCF Done: -771.350629155 Eh
Zero-point correction 0.330710 Eh
Thermal correction to Energy 0.349795 Eh
Thermal correction to Enthalpy 0.350740 Eh
Thermal correction to Gibbs Free Energy 0.286472 Eh
Sum of electronic and zero-point Energies -771.019919 Eh
Sum of electronic and thermal Energies -771.000834 Eh
Sum of electronic and thermal Enthalpies -770.999890 Eh
Sum of electronic and thermal Free Energies -771.064157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0106 1.6419 -1.0725 1.9612

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8831 -89.7360 -105.8785 0.0297 0.0023 -4.8364

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