GENERAL INFO

Title: 000096853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 O 2
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: -656.928413046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3297 1.8906 2.2545 2.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2875 -101.1157 -90.5479 4.6093 -1.9610 2.2845

JOB |

Energies

Energy Value Units
SCF Done: -656.928438639 Eh
Zero-point correction 0.301942 Eh
Thermal correction to Energy 0.318448 Eh
Thermal correction to Enthalpy 0.319392 Eh
Thermal correction to Gibbs Free Energy 0.257697 Eh
Sum of electronic and zero-point Energies -656.626497 Eh
Sum of electronic and thermal Energies -656.609991 Eh
Sum of electronic and thermal Enthalpies -656.609047 Eh
Sum of electronic and thermal Free Energies -656.670742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5176 1.8823 2.2261 2.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2437 -100.1980 -90.6342 6.2185 -1.7924 2.3243

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