GENERAL INFO

Title: 000103377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -735.443349516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8480 0.0064 -1.2884 2.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1596 -100.2781 -107.9771 3.6254 7.3372 -0.1810

JOB |

Energies

Energy Value Units
SCF Done: -735.443467384 Eh
Zero-point correction 0.359226 Eh
Thermal correction to Energy 0.376645 Eh
Thermal correction to Enthalpy 0.377589 Eh
Thermal correction to Gibbs Free Energy 0.316253 Eh
Sum of electronic and zero-point Energies -735.084241 Eh
Sum of electronic and thermal Energies -735.066822 Eh
Sum of electronic and thermal Enthalpies -735.065878 Eh
Sum of electronic and thermal Free Energies -735.127214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8720 0.0465 1.2532 2.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0930 -100.6151 -107.6523 -3.3597 7.5939 -0.2805

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