GENERAL INFO

Title: 000033668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -581.814175753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8718 0.7690 -0.6243 1.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2481 -77.5567 -89.2173 -4.5907 4.3335 -3.6296

JOB |

Energies

Energy Value Units
SCF Done: -581.814227578 Eh
Zero-point correction 0.297043 Eh
Thermal correction to Energy 0.312674 Eh
Thermal correction to Enthalpy 0.313619 Eh
Thermal correction to Gibbs Free Energy 0.252188 Eh
Sum of electronic and zero-point Energies -581.517185 Eh
Sum of electronic and thermal Energies -581.501553 Eh
Sum of electronic and thermal Enthalpies -581.500609 Eh
Sum of electronic and thermal Free Energies -581.562039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8644 0.8602 -0.5036 1.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8831 -76.6778 -90.0287 -5.3438 3.7189 -1.7971

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