GENERAL INFO

Title: 000108784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85761
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: -659.348902635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9513 -0.1984 2.4449 3.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3965 -94.4353 -95.3727 3.0868 -2.2571 1.9385

JOB |

Energies

Energy Value Units
SCF Done: -659.348917622 Eh
Zero-point correction 0.347508 Eh
Thermal correction to Energy 0.363344 Eh
Thermal correction to Enthalpy 0.364288 Eh
Thermal correction to Gibbs Free Energy 0.307345 Eh
Sum of electronic and zero-point Energies -659.001410 Eh
Sum of electronic and thermal Energies -658.985574 Eh
Sum of electronic and thermal Enthalpies -658.984629 Eh
Sum of electronic and thermal Free Energies -659.041572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9081 0.1547 -2.4818 3.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3810 -94.3706 -95.4446 -3.0161 2.2555 1.9807

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