GENERAL INFO

Title: 000169279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102872
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: -581.814033709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9977 -0.6631 0.1034 1.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5937 -75.3409 -90.3638 2.6389 0.1596 -1.4835

JOB |

Energies

Energy Value Units
SCF Done: -581.813968285 Eh
Zero-point correction 0.295877 Eh
Thermal correction to Energy 0.311748 Eh
Thermal correction to Enthalpy 0.312692 Eh
Thermal correction to Gibbs Free Energy 0.254124 Eh
Sum of electronic and zero-point Energies -581.518091 Eh
Sum of electronic and thermal Energies -581.502220 Eh
Sum of electronic and thermal Enthalpies -581.501276 Eh
Sum of electronic and thermal Free Energies -581.559844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0005 0.6622 0.0686 1.2018

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5852 -75.3743 -90.2730 -2.4604 -0.6048 1.9569

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