GENERAL INFO

Title: 000183882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -770.120943333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3699 -1.2601 -0.5868 1.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2194 -113.7701 -101.9021 -19.2926 -4.1923 7.5244

JOB |

Energies

Energy Value Units
SCF Done: -770.120959384 Eh
Zero-point correction 0.309487 Eh
Thermal correction to Energy 0.328466 Eh
Thermal correction to Enthalpy 0.329410 Eh
Thermal correction to Gibbs Free Energy 0.259723 Eh
Sum of electronic and zero-point Energies -769.811473 Eh
Sum of electronic and thermal Energies -769.792494 Eh
Sum of electronic and thermal Enthalpies -769.791550 Eh
Sum of electronic and thermal Free Energies -769.861236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4160 -1.2975 -0.4620 1.4387

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8962 -113.5438 -103.5534 -19.5285 -2.3584 7.6709

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