GENERAL INFO

Title: 000227888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O2
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: -695.034936834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0896 1.7414 0.8519 2.2238

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5980 -99.3863 -97.0885 2.5869 4.9968 1.3444

JOB |

Energies

Energy Value Units
SCF Done: -695.034910809 Eh
Zero-point correction 0.306664 Eh
Thermal correction to Energy 0.324321 Eh
Thermal correction to Enthalpy 0.325265 Eh
Thermal correction to Gibbs Free Energy 0.258701 Eh
Sum of electronic and zero-point Energies -694.728246 Eh
Sum of electronic and thermal Energies -694.710590 Eh
Sum of electronic and thermal Enthalpies -694.709646 Eh
Sum of electronic and thermal Free Energies -694.776209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1244 -1.8722 -0.4220 2.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4827 -99.1626 -97.7349 -3.9499 -4.2317 1.8173

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