GENERAL INFO

Title: 000162296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -660.228995064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5505 0.2338 -2.4030 2.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2938 -96.0349 -96.6034 3.3248 7.2519 3.2586

JOB |

Energies

Energy Value Units
SCF Done: -660.228998752 Eh
Zero-point correction 0.352276 Eh
Thermal correction to Energy 0.369252 Eh
Thermal correction to Enthalpy 0.370196 Eh
Thermal correction to Gibbs Free Energy 0.309766 Eh
Sum of electronic and zero-point Energies -659.876723 Eh
Sum of electronic and thermal Energies -659.859747 Eh
Sum of electronic and thermal Enthalpies -659.858803 Eh
Sum of electronic and thermal Free Energies -659.919233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5013 0.2180 -2.4151 2.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8714 -96.1315 -97.0606 3.5374 7.4942 3.0303

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