GENERAL INFO

Title: 000237450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O3
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: -770.143557679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0284 1.5823 2.2360 2.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6325 -104.2918 -97.9551 -20.5732 0.7953 -1.3644

JOB |

Energies

Energy Value Units
SCF Done: -770.143515972 Eh
Zero-point correction 0.307958 Eh
Thermal correction to Energy 0.326404 Eh
Thermal correction to Enthalpy 0.327348 Eh
Thermal correction to Gibbs Free Energy 0.258277 Eh
Sum of electronic and zero-point Energies -769.835558 Eh
Sum of electronic and thermal Energies -769.817112 Eh
Sum of electronic and thermal Enthalpies -769.816168 Eh
Sum of electronic and thermal Free Energies -769.885239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0533 -1.7754 -2.0857 2.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3623 -101.9942 -98.2327 20.0914 -2.1088 -1.5919

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