GENERAL INFO

Title: 000031404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20223
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: -660.314825043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1038 0.1950 0.0333 2.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7037 -96.3304 -102.7842 -4.2912 -0.3414 0.6719

JOB |

Energies

Energy Value Units
SCF Done: -660.314758237 Eh
Zero-point correction 0.349810 Eh
Thermal correction to Energy 0.368770 Eh
Thermal correction to Enthalpy 0.369715 Eh
Thermal correction to Gibbs Free Energy 0.304298 Eh
Sum of electronic and zero-point Energies -659.964948 Eh
Sum of electronic and thermal Energies -659.945988 Eh
Sum of electronic and thermal Enthalpies -659.945044 Eh
Sum of electronic and thermal Free Energies -660.010460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1037 0.1939 -0.0413 2.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6970 -96.2244 -102.8520 -4.1789 -0.1199 0.0965

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