GENERAL INFO

Title: 000030748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 1
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: -543.715180861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0869 1.4128 1.0947 6.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3878 -84.0716 -76.6883 -7.7100 -6.5362 0.2432

JOB |

Energies

Energy Value Units
SCF Done: -543.715195692 Eh
Zero-point correction 0.287876 Eh
Thermal correction to Energy 0.304273 Eh
Thermal correction to Enthalpy 0.305217 Eh
Thermal correction to Gibbs Free Energy 0.240950 Eh
Sum of electronic and zero-point Energies -543.427320 Eh
Sum of electronic and thermal Energies -543.410923 Eh
Sum of electronic and thermal Enthalpies -543.409979 Eh
Sum of electronic and thermal Free Energies -543.474245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0810 1.2873 1.2694 6.3441

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2913 -84.0487 -76.7733 -7.2911 -7.8570 -0.6709

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