GENERAL INFO

Title: 000090655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -619.718452048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2324 -0.3884 -1.8117 1.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8518 -93.5914 -92.2016 0.8773 0.0673 0.3483

JOB |

Energies

Energy Value Units
SCF Done: -619.718451086 Eh
Zero-point correction 0.296151 Eh
Thermal correction to Energy 0.313936 Eh
Thermal correction to Enthalpy 0.314880 Eh
Thermal correction to Gibbs Free Energy 0.249142 Eh
Sum of electronic and zero-point Energies -619.422300 Eh
Sum of electronic and thermal Energies -619.404515 Eh
Sum of electronic and thermal Enthalpies -619.403571 Eh
Sum of electronic and thermal Free Energies -619.469309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0080 0.0061 1.8677 1.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2211 -93.2777 -92.0752 1.4404 -0.0249 0.0061

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