GENERAL INFO

Title: 000106953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -659.339013636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0608 0.6960 -1.9154 2.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9258 -89.2626 -97.6095 2.9559 7.8979 4.8547

JOB |

Energies

Energy Value Units
SCF Done: -659.338994524 Eh
Zero-point correction 0.342989 Eh
Thermal correction to Energy 0.362182 Eh
Thermal correction to Enthalpy 0.363126 Eh
Thermal correction to Gibbs Free Energy 0.292591 Eh
Sum of electronic and zero-point Energies -658.996005 Eh
Sum of electronic and thermal Energies -658.976812 Eh
Sum of electronic and thermal Enthalpies -658.975868 Eh
Sum of electronic and thermal Free Energies -659.046404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0316 0.6523 1.9466 2.2976

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0792 -88.8780 -98.1744 -3.0290 7.9156 -4.7458

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