GENERAL INFO

Title: 000080420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50668
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: -770.163510664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2986 2.2465 -0.1475 2.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1752 -105.3639 -104.5033 -2.5689 0.9517 0.6438

JOB |

Energies

Energy Value Units
SCF Done: -770.163510239 Eh
Zero-point correction 0.310384 Eh
Thermal correction to Energy 0.329089 Eh
Thermal correction to Enthalpy 0.330033 Eh
Thermal correction to Gibbs Free Energy 0.259492 Eh
Sum of electronic and zero-point Energies -769.853126 Eh
Sum of electronic and thermal Energies -769.834422 Eh
Sum of electronic and thermal Enthalpies -769.833477 Eh
Sum of electronic and thermal Free Energies -769.904018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2728 2.2637 -0.1012 2.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5558 -105.1766 -104.4890 -3.6252 0.8227 0.6945

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